 | | XGZ | | Name: | Mycothiol | | Formula: | C17 H30 N2 O12 S | | SMILES: | CC(=O)NC(CS)C(=O)NC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(O)C(O)C1O | | InChi: | InChI=1S/C17H30N2O12S/c1-4(21)18-5(3-32)16(29)19-7-9(23)8(22)6(2-20)30-17(7)31-15-13(27)11(25)10(24)12(26)14(15)28/h5-15,17,20,22-28,32H,2-3H2,1H3,(H,18,21)(H,19,29)/t5-,6+,7+,8+,9+,10-,11-,12+,13+,14+,15-,17+/m0/s1 | | Synonyms: | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside | | Definition date: | 2022-11-16 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-[(N-acetyl-L-cysteinyl)amino]-2-deoxy-alpha-D-glucopyranoside |
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 | | WUF | | Name: | benzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron | | Formula: | C41 H39 Fe N4 O4 | | SMILES: | O=C(O)CCC1=C(C)C2=CC=3C(C=C)=C(C)C4=Cc5c(C=C)c(C)c6C=C7C(C)=C(CCC(=O)O)C=8C=C1N2[Fe](Cc1ccccc1)(n65)(N4=3)N7=8 | | InChi: | InChI=1S/C34H34N4O4.C7H7.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25 | | Definition date: | 2022-10-19 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | benzyl[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)]iron |
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 | | WUK | | Name: | methyl 4-{2-[3-(2-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}phenyl)propanoyl]hydrazinyl}-4-oxobutanoate | | Formula: | C27 H29 N3 O5 | | SMILES: | O=C(OC)CCC(=O)NNC(=O)CCc1ccccc1C(=O)NC(C)c1cccc2ccccc21 | | InChi: | InChI=1S/C27H29N3O5/c1-18(21-13-7-10-19-8-3-5-11-22(19)21)28-27(34)23-12-6-4-9-20(23)14-15-24(31)29-30-25(32)16-17-26(33)35-2/h3-13,18H,14-17H2,1-2H3,(H,28,34)(H,29,31)(H,30,32)/t18-/m1/s1 | | Definition date: | 2022-10-19 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | methyl 4-{2-[3-(2-{[(1R)-1-(naphthalen-1-yl)ethyl]carbamoyl}phenyl)propanoyl]hydrazinyl}-4-oxobutanoate |
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 | | OW6 | | Name: | 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid | | Formula: | C29 H23 Cl N2 O6 | | SMILES: | O=C(OC)C(Cc1ccc(O)cc1)NC(=O)c1cc(c2cc(ccc2n1)/C=C/c1ccc(Cl)cc1)C(=O)O | | InChi: | InChI=1S/C29H23ClN2O6/c1-38-29(37)26(15-19-6-11-21(33)12-7-19)32-27(34)25-16-23(28(35)36)22-14-18(8-13-24(22)31-25)3-2-17-4-9-20(30)10-5-17/h2-14,16,26,33H,15H2,1H3,(H,32,34)(H,35,36)/b3-2+/t26-/m1/s1 | | Definition date: | 2022-05-18 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 6-[(E)-2-(4-chlorophenyl)ethenyl]-2-{[(2R)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}quinoline-4-carboxylic acid |
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 | | QIP | | Name: | 2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide | | Formula: | C9 H14 N4 O4 S | | SMILES: | CSCCC(=N)[C]1(O)NC(=O)CN1C(=O)C(N)=O | | InChi: | InChI=1S/C9H14N4O4S/c1-18-3-2-5(10)9(17)12-6(14)4-13(9)8(16)7(11)15/h10,17H,2-4H2,1H3,(H2,11,15)(H,12,14)/b10-5-/t9-/m0/s1 | | Synonyms: | CHROMOPHORE (MET-TYR-GLY) | | Definition date: | 2022-11-01 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 2-[(2~{S})-2-(3-methylsulfanylpropanimidoyl)-2-oxidanyl-4-oxidanylidene-imidazolidin-1-yl]-2-oxidanylidene-ethanamide |
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 | | 9PV | | Name: | (2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid | | Formula: | C11 H15 N2 O7 P S | | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](CS)C(O)=O)c1O | | InChi: | InChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2-3,9,14,22H,4-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-3+/t9-/m1/s1 | | Definition date: | 2022-04-17 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | (2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-propanoic acid |
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 | | 9YC | | Name: | (2~{E})-3-cyano-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid | | Formula: | C12 H14 N3 O7 P | | SMILES: | Cc1ncc(CO[P](O)(O)=O)c(CN=C(CC#N)C(O)=O)c1O | | InChi: | InChI=1S/C12H14N3O7P/c1-7-11(16)9(5-15-10(2-3-13)12(17)18)8(4-14-7)6-22-23(19,20)21/h4,16H,2,5-6H2,1H3,(H,17,18)(H2,19,20,21)/b15-10+ | | Definition date: | 2022-04-19 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | (2~{E})-3-cyano-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid |
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 | | E45 | | Name: | 3-propan-2-yl-1,2,4-thiadiazol-5-amine | | Formula: | C5 H9 N3 S | | SMILES: | CC(C)c1nsc(N)n1 | | InChi: | InChI=1S/C5H9N3S/c1-3(2)4-7-5(6)9-8-4/h3H,1-2H3,(H2,6,7,8) | | Definition date: | 2022-01-03 | | Last modified: | 2023-03-31 | | Release date: | 2023-04-05 | | Identifier: | 3-propan-2-yl-1,2,4-thiadiazol-5-amine |
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 | | O6F | | Name: | N-tert-butyl-N-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide | | Formula: | C26 H33 N3 O3 S | | SMILES: | CCN(C(=O)c1nc(c2sccc2)c3n1CCc4cc(OC)c(OC(C)C)cc34)C(C)(C)C | | InChi: | InChI=1S/C26H33N3O3S/c1-8-29(26(4,5)6)25(30)24-27-22(21-10-9-13-33-21)23-18-15-20(32-16(2)3)19(31-7)14-17(18)11-12-28(23)24/h9-10,13-16H,8,11-12H2,1-7H3 | | Definition date: | 2023-01-25 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | ~{N}-~{tert}-butyl-~{N}-ethyl-8-methoxy-9-propan-2-yloxy-1-thiophen-2-yl-5,6-dihydroimidazo[5,1-a]isoquinoline-3-carboxamide |
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 | | ND6 | | Name: | 6-[4-({4-[(2R)-1-hydroxypropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile | | Formula: | C20 H23 N5 O2 | | SMILES: | O=C(Cc1ccc(cc1)C(C)CO)N1CCN(CC1)c1ccc(C#N)nn1 | | InChi: | InChI=1S/C20H23N5O2/c1-15(14-26)17-4-2-16(3-5-17)12-20(27)25-10-8-24(9-11-25)19-7-6-18(13-21)22-23-19/h2-7,15,26H,8-12,14H2,1H3/t15-/m0/s1 | | Definition date: | 2022-03-31 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | 6-[4-({4-[(2R)-1-hydroxypropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile |
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 | | P2V | | Name: | ~{N}-[(2-phenylphenyl)methyl]-5-piperidin-4-ylsulfanyl-3-propan-2-yl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine | | Formula: | C26 H30 N6 S | | SMILES: | CC(C)c1[nH]nc2c(NCc3ccccc3c4ccccc4)nc(SC5CCNCC5)nc12 | | InChi: | InChI=1S/C26H30N6S/c1-17(2)22-23-24(32-31-22)25(30-26(29-23)33-20-12-14-27-15-13-20)28-16-19-10-6-7-11-21(19)18-8-4-3-5-9-18/h3-11,17,20,27H,12-16H2,1-2H3,(H,31,32)(H,28,29,30) | | Definition date: | 2022-09-29 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | ~{N}-[(2-phenylphenyl)methyl]-5-piperidin-4-ylsulfanyl-3-propan-2-yl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine |
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 | | ZL3 | | Name: | (3R)-4-(furan-2-carbonyl)-3-methyl-N-(propan-2-yl)piperazine-1-carboxamide | | Formula: | C14 H21 N3 O3 | | SMILES: | O=C(N1CCN(CC1C)C(=O)NC(C)C)c1ccco1 | | InChi: | InChI=1S/C14H21N3O3/c1-10(2)15-14(19)16-6-7-17(11(3)9-16)13(18)12-5-4-8-20-12/h4-5,8,10-11H,6-7,9H2,1-3H3,(H,15,19)/t11-/m1/s1 | | Definition date: | 2023-03-14 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | (3R)-4-(furan-2-carbonyl)-3-methyl-N-(propan-2-yl)piperazine-1-carboxamide |
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 | | ZL8 | | Name: | 4-(3-chlorobenzoyl)-N-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-3-oxopropyl]-1,4-diazepane-1-carboxamide | | Formula: | C23 H27 Cl N4 O3 S | | SMILES: | Clc1cccc(c1)C(=O)N1CCCN(CC1)C(=O)NCCC(=O)N1CCc2sccc2C1 | | InChi: | InChI=1S/C23H27ClN4O3S/c24-19-4-1-3-17(15-19)22(30)26-9-2-10-27(13-12-26)23(31)25-8-5-21(29)28-11-6-20-18(16-28)7-14-32-20/h1,3-4,7,14-15H,2,5-6,8-13,16H2,(H,25,31) | | Definition date: | 2023-03-14 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | 4-(3-chlorobenzoyl)-N-[3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-3-oxopropyl]-1,4-diazepane-1-carboxamide |
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 | | ZPB | | Name: | N-(propan-2-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide | | Formula: | C13 H19 N3 O2 S | | SMILES: | O=C(N1CCN(CC1)C(=O)NC(C)C)c1cccs1 | | InChi: | InChI=1S/C13H19N3O2S/c1-10(2)14-13(18)16-7-5-15(6-8-16)12(17)11-4-3-9-19-11/h3-4,9-10H,5-8H2,1-2H3,(H,14,18) | | Definition date: | 2023-03-17 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | N-(propan-2-yl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide |
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 | | Y88 | | Name: | 6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile | | Formula: | C20 H20 F3 N5 O | | SMILES: | O=C(Cc1ccc(cc1)C(C)C(F)(F)F)N1CCN(CC1)c1ccc(C#N)nn1 | | InChi: | InChI=1S/C20H20F3N5O/c1-14(20(21,22)23)16-4-2-15(3-5-16)12-19(29)28-10-8-27(9-11-28)18-7-6-17(13-24)25-26-18/h2-7,14H,8-12H2,1H3/t14-/m1/s1 | | Definition date: | 2022-04-01 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | 6-[4-({4-[(2R)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile |
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 | | Y99 | | Name: | 6-[4-({4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile | | Formula: | C20 H20 F3 N5 O | | SMILES: | O=C(Cc1ccc(cc1)C(C)C(F)(F)F)N1CCN(CC1)c1ccc(C#N)nn1 | | InChi: | InChI=1S/C20H20F3N5O/c1-14(20(21,22)23)16-4-2-15(3-5-16)12-19(29)28-10-8-27(9-11-28)18-7-6-17(13-24)25-26-18/h2-7,14H,8-12H2,1H3/t14-/m0/s1 | | Definition date: | 2022-04-11 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | 6-[4-({4-[(2S)-1,1,1-trifluoropropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile |
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 | | U93 | | Name: | (2~{S})-2-[[(~{R})-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]-3-phosphonooxy-propanoic acid | | Formula: | C17 H30 N4 O12 P2 | | SMILES: | Cc1ncc(CO[P](O)(O)=O)c([CH](NCCCC[CH](N)C=O)N[CH](CO[P](O)(O)=O)C(O)=O)c1O | | InChi: | InChI=1S/C17H30N4O12P2/c1-10-15(23)14(11(6-20-10)8-32-34(26,27)28)16(19-5-3-2-4-12(18)7-22)21-13(17(24)25)9-33-35(29,30)31/h6-7,12-13,16,19,21,23H,2-5,8-9,18H2,1H3,(H,24,25)(H2,26,27,28)(H2,29,30,31)/t12-,13-,16+/m0/s1 | | Definition date: | 2023-01-30 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | (2~{S})-2-[[(~{R})-[[(5~{S})-5-azanyl-6-oxidanylidene-hexyl]amino]-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methyl]amino]-3-phosphonooxy-propanoic acid |
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 | | LVX | | Name: | (1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide | | Formula: | C25 H32 F2 N4 O5 S | | SMILES: | COC[CH](NC(=O)[CH]1CCCC(F)(F)C1)C(=O)N[CH](Cc2ccccc2)[CH](O)C(=O)NCc3sccn3 | | InChi: | InChI=1S/C25H32F2N4O5S/c1-36-15-19(31-22(33)17-8-5-9-25(26,27)13-17)23(34)30-18(12-16-6-3-2-4-7-16)21(32)24(35)29-14-20-28-10-11-37-20/h2-4,6-7,10-11,17-19,21,32H,5,8-9,12-15H2,1H3,(H,29,35)(H,30,34)(H,31,33)/t17-,18-,19-,21+/m1/s1 | | Definition date: | 2022-12-08 | | Last modified: | 2023-03-24 | | Release date: | 2023-03-29 | | Identifier: | (1~{R})-3,3-bis(fluoranyl)-~{N}-[(2~{R})-3-methoxy-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]amino]propan-2-yl]cyclohexane-1-carboxamide |
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 | | GC5 | | Name: | S-[2-[3-[[(2R)-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (Z)-hex-2-enethioate | | Formula: | C17 H31 N2 O8 P S | | SMILES: | CCCC=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O | | InChi: | InChI=1S/C17H31N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h6-7,15,22H,4-5,8-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/b7-6-/t15-/m0/s1 | | Definition date: | 2022-01-28 | | Last modified: | 2023-03-23 | | Release date: | 2023-02-01 | | Identifier: | ~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (~{Z})-hex-2-enethioate |
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 | | X3D | | Name: | (14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate | | Formula: | C30 H60 N O8 P | | SMILES: | NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC | | InChi: | InChI=1S/C30H60NO8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-18-16-12-10-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m0/s1 | | Definition date: | 2022-10-26 | | Last modified: | 2023-03-17 | | Release date: | 2023-03-22 | | Identifier: | (14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate |
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 | | K9G | | Name: | [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] octadec-9-enoate | | Formula: | C42 H83 N O8 P | | SMILES: | CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC | | InChi: | InChI=1S/C42H83NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3,(H,46,47)/t40-/m1/s1 | | Definition date: | 2018-11-13 | | Last modified: | 2023-03-17 | | Release date: | 2023-03-22 | | Identifier: | [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] octadec-9-enoate |
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 | | U3E | | Name: | 2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide | | Formula: | C21 H18 N4 O2 | | SMILES: | O=C(Nc1cc(ccn1)C(=O)Nc1cc(cnc1)c1ccccc1)C1CC1 | | InChi: | InChI=1S/C21H18N4O2/c26-20(15-6-7-15)25-19-11-16(8-9-23-19)21(27)24-18-10-17(12-22-13-18)14-4-2-1-3-5-14/h1-5,8-13,15H,6-7H2,(H,24,27)(H,23,25,26) | | Definition date: | 2022-08-03 | | Last modified: | 2023-03-17 | | Release date: | 2023-03-22 | | Identifier: | 2-[(cyclopropanecarbonyl)amino]-N-(5-phenylpyridin-3-yl)pyridine-4-carboxamide |
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 | | S5V | | Name: | 2-methyl-5-propan-2-yl-phenol | | Formula: | C10 H14 O | | SMILES: | CC(C)c1ccc(C)c(O)c1 | | InChi: | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3 | | Definition date: | 2022-12-13 | | Last modified: | 2023-03-17 | | Release date: | 2023-03-22 | | Identifier: | 2-methyl-5-propan-2-yl-phenol |
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 | | R3Q | | Name: | [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate | | Formula: | C31 H38 O11 | | SMILES: | CC(=O)O[CH]1C(=O)[C]2(C)[CH](O)C[CH]3OC[C]3(OC(C)=O)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](O)C(=C1C5(C)C)C | | InChi: | InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1 | | Synonyms: | Baccatin III | | Definition date: | 2020-08-31 | | Last modified: | 2023-03-17 | | Release date: | 2023-03-22 | | Identifier: | [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4,12-diacetyloxy-10,14,16,16-tetramethyl-1,9,15-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate |
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 | | R3T | | Name: | [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-(2-bromanylethanoylamino)-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate | | Formula: | C40 H46 Br N O13 | | SMILES: | CC(=O)O[C]12CO[CH]1C[CH](O)[C]3(C)[CH]2[CH](OC(=O)c4ccccc4)[C]5(O)C[CH](OC(=O)[CH](O)[CH](NC(=O)CBr)c6ccccc6)C(=C([CH](O)C3=O)C5(C)C)C | | InChi: | InChI=1S/C40H46BrNO13/c1-20-24(53-36(50)31(47)29(42-27(45)18-41)22-12-8-6-9-13-22)17-40(51)34(54-35(49)23-14-10-7-11-15-23)32-38(5,33(48)30(46)28(20)37(40,3)4)25(44)16-26-39(32,19-52-26)55-21(2)43/h6-15,24-26,29-32,34,44,46-47,51H,16-19H2,1-5H3,(H,42,45)/t24-,25-,26+,29-,30+,31+,32-,34-,38+,39-,40+/m0/s1 | | Definition date: | 2020-08-31 | | Last modified: | 2023-03-17 | | Release date: | 2023-03-22 | | Identifier: | [(1~{S},2~{S},3~{R},4~{S},7~{R},9~{S},10~{S},12~{R},15~{S})-4-acetyloxy-15-[(2~{R},3~{S})-3-(2-bromanylethanoylamino)-2-oxidanyl-3-phenyl-propanoyl]oxy-10,14,16,16-tetramethyl-1,9,12-tris(oxidanyl)-11-oxidanylidene-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl] benzoate |
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