| 9HA | Name: | benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) | Formula: | C30 H47 N5 O7 | SMILES: | CC(=O)N(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)OC(C)(C)C)CC1CCCCC1 | InChi: | InChI=1S/C30H47N5O7/c1-20(42-30(3,4)5)26(33-29(40)41-19-23-14-10-7-11-15-23)28(39)32-24(18-22-12-8-6-9-13-22)27(38)34-35(21(2)36)17-16-25(31)37/h7,10-11,14-15,20,22,24,26H,6,8-9,12-13,16-19H2,1-5H3,(H2,31,37)(H,32,39)(H,33,40)(H,34,38)/t20-,24+,26+/m1/s1 | Definition date: | 2021-10-13 | Last modified: | 2024-09-27 | Release date: | 2023-04-12 | Identifier: | benzyl [(2S,3R)-1-({(2S)-1-[2-acetyl-2-(3-amino-3-oxopropyl)hydrazinyl]-3-cyclohexyl-1-oxopropan-2-yl}amino)-3-tert-butoxy-1-oxobutan-2-yl]carbamate (non-preferred name) |
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| 9HC | Name: | [4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate | Formula: | C16 H15 Br N O6 P | SMILES: | Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O | InChi: | InChI=1S/C16H17BrNO6P/c1-10-16(20)14(12(8-18-10)9-24-25(21,22)23)6-7-15(19)11-2-4-13(17)5-3-11/h2-5,8,20H,6-7,9H2,1H3,(H2,21,22,23)/p-2 | Definition date: | 2015-12-17 | Last modified: | 2024-09-27 | Release date: | 2016-03-02 | Identifier: | [4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate |
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| LVS | Name: | 4-IODO-3-NITROPHENYL ACETYL-LEUCINYL-LEUCINYL-LEUCINYL-VINYLSULFONE | Formula: | C28 H43 I N4 O8 S | SMILES: | O=[N+]([O-])c1cc(cc(I)c1O)CC(=O)NC(C(=O)NC(C(=O)NC(C=C/S(=O)(=O)C)CC(C)C)CC(C)C)CC(C)C | InChi: | InChI=1S/C28H43IN4O8S/c1-16(2)10-20(8-9-42(7,40)41)30-27(36)23(12-18(5)6)32-28(37)22(11-17(3)4)31-25(34)15-19-13-21(29)26(35)24(14-19)33(38)39/h8-9,13-14,16-18,20,22-23,35H,10-12,15H2,1-7H3,(H,30,36)(H,31,34)(H,32,37)/t20-,22+,23+/m1/s1 | Definition date: | 2002-03-04 | Last modified: | 2024-09-27 | Identifier: | N-[(4-hydroxy-3-iodo-5-nitrophenyl)acetyl]-L-leucyl-N-{(1S)-3-methyl-1-[(Z)-2-(methylsulfonyl)ethenyl]butyl}-L-leucinamide |
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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: | 2024-09-27 | 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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| 9HY | Name: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide | Formula: | C27 H24 N4 O5 | SMILES: | CC(=O)N(C)c1c4ccc(C#N)cc4c(C)c(c1)Oc2c(cccc2)OCCN3C(NC(C=C3)=O)=O | InChi: | InChI=1S/C27H24N4O5/c1-17-21-14-19(16-28)8-9-20(21)22(30(3)18(2)32)15-25(17)36-24-7-5-4-6-23(24)35-13-12-31-11-10-26(33)29-27(31)34/h4-11,14-15H,12-13H2,1-3H3,(H,29,33,34) | Definition date: | 2017-05-12 | Last modified: | 2024-09-27 | Release date: | 2017-08-23 | Identifier: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylacetamide |
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| LW8 | Name: | trimethyl-[(2S)-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium | Formula: | C9 H16 N3 O2 S | SMILES: | C[N+](C)(C)[CH](CC1=CNC(=S)N1)C(O)=O | InChi: | InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m0/s1 | Definition date: | 2019-08-30 | Last modified: | 2024-09-27 | Release date: | 2020-08-26 | Identifier: | trimethyl-[(2~{S})-1-oxidanyl-1-oxidanylidene-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)propan-2-yl]azanium |
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| 9IJ | Name: | 2-cyano-L-phenylalanine | Formula: | C10 H10 N2 O2 | SMILES: | NC(Cc1ccccc1C#N)C(=O)O | InChi: | InChI=1S/C10H10N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5,12H2,(H,13,14)/t9-/m0/s1 | Definition date: | 2021-10-18 | Last modified: | 2024-09-27 | Release date: | 2022-05-11 | Identifier: | 2-cyano-L-phenylalanine |
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| LWI | Name: | 2-(aminomethyl)-L-phenylalanine | Formula: | C10 H14 N2 O2 | SMILES: | NC(Cc1ccccc1CN)C(O)=O | InChi: | InChI=1S/C10H14N2O2/c11-6-8-4-2-1-3-7(8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m0/s1 | Definition date: | 2020-06-09 | Last modified: | 2024-09-27 | Release date: | 2021-03-31 | Identifier: | 2-(aminomethyl)-L-phenylalanine |
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| 9IN | Name: | N-(3-FUROYL)-D-VALYL-L-VALYL-N~1~-((1R,2Z)-4-ETHOXY-4-OXO-1-{[(3S)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-D-LEUCINAMIDE | Formula: | C32 H49 N5 O8 | SMILES: | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C=CC(=O)OCC)CC1C(=O)NCC1)CC(C)C)C(C)C)C(C)C)c2ccoc2 | InChi: | InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1 | Synonyms: | (E)-(4S,6S)-6-((S)-2-{(S)-2-[(FURAN-2-CARBONYL)-AMINO]-3-METHYL-BUTYRYLAMINO}-3-METHYL-BUTYRYLAMINO)-8-METHYL-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID ETHYL ESTER | Definition date: | 2005-08-22 | Last modified: | 2024-09-27 | Identifier: | N-(furan-3-ylcarbonyl)-L-valyl-L-valyl-N-[(1S,2E)-4-ethoxy-4-oxo-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}but-2-en-1-yl]-L-leucinamide |
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| 9J1 | Name: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide | Formula: | C28 H26 N4 O5 | SMILES: | N1(C=CC(NC1=O)=O)CCOc2c(cccc2)Oc3cc(N(C(=O)CC)C)c4c(c3C)cc(cc4)C#N | InChi: | InChI=1S/C28H26N4O5/c1-4-27(34)31(3)22-16-25(18(2)21-15-19(17-29)9-10-20(21)22)37-24-8-6-5-7-23(24)36-14-13-32-12-11-26(33)30-28(32)35/h5-12,15-16H,4,13-14H2,1-3H3,(H,30,33,35) | Definition date: | 2017-05-12 | Last modified: | 2024-09-27 | Release date: | 2017-08-23 | Identifier: | N-(6-cyano-3-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}-4-methylnaphthalen-1-yl)-N-methylpropanamide |
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| LX5 | Name: | [(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl] hydrogen sulfate | Formula: | C6 H12 O7 S | SMILES: | OC[CH]1[CH](O)[CH](O)C[CH]1O[S](O)(=O)=O | InChi: | InChI=1S/C6H12O7S/c7-2-3-5(13-14(10,11)12)1-4(8)6(3)9/h3-9H,1-2H2,(H,10,11,12)/t3-,4+,5+,6+/m1/s1 | Definition date: | 2019-09-26 | Last modified: | 2024-09-27 | Release date: | 2020-02-26 | Identifier: | [(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl] hydrogen sulfate |
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| 9JC | Name: | 4-(aminomethyl)-8-azanyl-quinoline-2-carbaldehyde | Formula: | C11 H11 N3 O2 | SMILES: | NCc1cc(nc2c(N)cccc12)C(O)=O | InChi: | InChI=1S/C11H11N3O2/c12-5-6-4-9(11(15)16)14-10-7(6)2-1-3-8(10)13/h1-4H,5,12-13H2,(H,15,16) | Definition date: | 2021-11-15 | Last modified: | 2024-09-27 | Release date: | 2023-09-27 | Identifier: | 4-(aminomethyl)-8-azanyl-quinoline-2-carboxylic acid |
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| LXB | Name: | 2-acetamido-2-deoxy-beta-D-gulopyranose | Formula: | C8 H15 N O6 | SMILES: | O=C(NC1C(O)C(O)C(OC1O)CO)C | InChi: | InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7+,8-/m1/s1 | Synonyms: | N-acetyl-beta-D-gulosamine | Definition date: | 2008-07-23 | Last modified: | 2024-09-27 | Identifier: | 2-(acetylamino)-2-deoxy-beta-D-gulopyranose |
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| LXD | Name: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile | Formula: | C30 H37 N9 O2 S | SMILES: | C[CH]1CN(C)CCN1c2cc(cc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45)N6CCN(CC6)C(=O)C=C | InChi: | InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1 | Definition date: | 2022-07-18 | Last modified: | 2024-09-27 | Release date: | 2022-11-09 | Identifier: | (4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile |
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| LXF | Name: | N-{4-[(2-phenylethyl)sulfamoyl]-1,3-benzothiazol-2-yl}acetamide | Formula: | C17 H17 N3 O3 S2 | SMILES: | O=S(=O)(NCCc1ccccc1)c1cccc2sc(nc12)NC(C)=O | InChi: | InChI=1S/C17H17N3O3S2/c1-12(21)19-17-20-16-14(24-17)8-5-9-15(16)25(22,23)18-11-10-13-6-3-2-4-7-13/h2-9,18H,10-11H2,1H3,(H,19,20,21) | Definition date: | 2023-08-15 | Last modified: | 2024-09-27 | Release date: | 2023-11-08 | Identifier: | N-{4-[(2-phenylethyl)sulfamoyl]-1,3-benzothiazol-2-yl}acetamide |
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| 9JK | Name: | ~{N}-phenyl-2-sulfanyl-benzamide | Formula: | C13 H11 N O S | SMILES: | Sc1ccccc1C(=O)Nc2ccccc2 | InChi: | InChI=1S/C13H11NOS/c15-13(11-8-4-5-9-12(11)16)14-10-6-2-1-3-7-10/h1-9,16H,(H,14,15) | Definition date: | 2017-05-25 | Last modified: | 2024-09-27 | Release date: | 2018-06-13 | Identifier: | ~{N}-phenyl-2-sulfanyl-benzamide |
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| 9JT | Name: | N-phenyl-2-selanylbenzamide | Formula: | C13 H11 N O Se | SMILES: | O=C(Nc1ccccc1)c1ccccc1[SeH] | InChi: | InChI=1S/C13H11NOSe/c15-13(11-8-4-5-9-12(11)16)14-10-6-2-1-3-7-10/h1-9,16H,(H,14,15) | Synonyms: | ~{N}-phenyl-2-selanyl-benzamide | Definition date: | 2017-05-26 | Last modified: | 2024-09-27 | Release date: | 2018-06-13 | Identifier: | N-phenyl-2-selanylbenzamide |
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| 9JV | Name: | 8-azanyl-4-methoxy-quinoline-2-carboxylic acid | Formula: | C11 H10 N2 O3 | SMILES: | COc1cc(nc2c(N)cccc12)C(O)=O | InChi: | InChI=1S/C11H10N2O3/c1-16-9-5-8(11(14)15)13-10-6(9)3-2-4-7(10)12/h2-5H,12H2,1H3,(H,14,15) | Definition date: | 2021-11-15 | Last modified: | 2024-09-27 | Release date: | 2023-09-27 | Identifier: | 8-azanyl-4-methoxy-quinoline-2-carboxylic acid |
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| LXV | Name: | 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide | Formula: | C12 H15 Br2 N3 O2 S | SMILES: | Brc1cc(c(Br)cc1)S(=O)(=O)NC2CC(N(C=[N@H])C2)C | InChi: | InChI=1S/C12H15Br2N3O2S/c1-8-4-10(6-17(8)7-15)16-20(18,19)12-5-9(13)2-3-11(12)14/h2-3,5,7-8,10,15-16H,4,6H2,1H3/b15-7+/t8-,10+/m0/s1 | Definition date: | 2010-11-02 | Last modified: | 2024-09-27 | Identifier: | 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide |
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| 9K0 | Name: | (6R)-6-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hept-1-en-3-one | Formula: | C26 H38 O3 | SMILES: | O=C(C=C)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(C(C3)O)=C)O)C | InChi: | InChI=1S/C26H38O3/c1-5-21(27)11-8-17(2)22-12-13-23-20(7-6-14-26(22,23)4)10-9-19-15-24(28)18(3)25(29)16-19/h5,9-10,17,22-25,28-29H,1,3,6-8,11-16H2,2,4H3/b20-10+/t17-,22-,23+,24-,25-,26-/m1/s1 | Definition date: | 2018-05-17 | Last modified: | 2024-09-27 | Release date: | 2018-07-18 | Identifier: | (6R)-6-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]hept-1-en-3-one |
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| LXZ | Name: | 2-acetamido-2-deoxy-alpha-D-idopyranose | Formula: | C8 H15 N O6 | SMILES: | O=C(NC1C(O)C(O)C(OC1O)CO)C | InChi: | InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6+,7+,8+/m1/s1 | Synonyms: | N-acetyl-alpha-D-idosamine | Definition date: | 2008-07-09 | Last modified: | 2024-09-27 | Identifier: | 2-(acetylamino)-2-deoxy-alpha-D-idopyranose |
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| 9K5 | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate | Formula: | C17 H16 F N5 O7 S | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](COC(=O)c4cccc(c4)[S](F)(=O)=O)[CH](O)[CH]3O | InChi: | InChI=1S/C17H16FN5O7S/c18-31(27,28)9-3-1-2-8(4-9)17(26)29-5-10-12(24)13(25)16(30-10)23-7-22-11-14(19)20-6-21-15(11)23/h1-4,6-7,10,12-13,16,24-25H,5H2,(H2,19,20,21)/t10-,12-,13-,16-/m1/s1 | Definition date: | 2017-05-28 | Last modified: | 2024-09-27 | Release date: | 2018-02-07 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 3-fluorosulfonylbenzoate |
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| 9K8 | Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 4-ethyl-3-fluorosulfonyl-benzoate | Formula: | C19 H20 F N5 O7 S | SMILES: | CCc1ccc(cc1[S](F)(=O)=O)C(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 | InChi: | InChI=1S/C19H20FN5O7S/c1-2-9-3-4-10(5-12(9)33(20,29)30)19(28)31-6-11-14(26)15(27)18(32-11)25-8-24-13-16(21)22-7-23-17(13)25/h3-5,7-8,11,14-15,18,26-27H,2,6H2,1H3,(H2,21,22,23)/t11-,14-,15-,18-/m1/s1 | Definition date: | 2017-05-28 | Last modified: | 2024-09-27 | Release date: | 2018-02-07 | Identifier: | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 4-ethyl-3-fluorosulfonyl-benzoate |
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| 9KP | Name: | (E)-N~6~-[(2E)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1-ylidene]-L-lysine | Formula: | C17 H20 N2 O6 | SMILES: | C(/C(=O)O)(=NCCCCC(N)C(=O)O)C=Cc1c(C(O)=O)cccc1 | InChi: | InChI=1S/C17H20N2O6/c18-13(16(22)23)7-3-4-10-19-14(17(24)25)9-8-11-5-1-2-6-12(11)15(20)21/h1-2,5-6,8-9,13H,3-4,7,10,18H2,(H,20,21)(H,22,23)(H,24,25)/b9-8+,19-14+/t13-/m0/s1 | Definition date: | 2017-05-18 | Last modified: | 2024-09-27 | Release date: | 2019-04-10 | Identifier: | (E)-N~6~-[(2E)-1-carboxy-3-(2-carboxyphenyl)prop-2-en-1-ylidene]-L-lysine |
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| 9KR | Name: | (E,7R)-7-[(1R,3aS,4E,7aR)-7a-methyl-4-[2-[(3R,5R)-4-methylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]oct-2-en-4-one | Formula: | C27 H40 O3 | SMILES: | O=C(C=CC)CCC(C)C1CCC2C1(CCCC2=[C@H][C@H]=C3CC(C(C(C3)O)=C)O)C | InChi: | InChI=1S/C27H40O3/c1-5-7-22(28)12-9-18(2)23-13-14-24-21(8-6-15-27(23,24)4)11-10-20-16-25(29)19(3)26(30)17-20/h5,7,10-11,18,23-26,29-30H,3,6,8-9,12-17H2,1-2,4H3/b7-5+,21-11+/t18-,23-,24+,25-,26-,27-/m1/s1 | Definition date: | 2018-05-22 | Last modified: | 2024-09-27 | Release date: | 2018-07-18 | Identifier: | (2E,7R)-7-[(1R,3R,7E,17beta)-1,3-dihydroxy-2-methylidene-9,10-secoestra-5,7-dien-17-yl]oct-2-en-4-one |
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