SJH
Summary
| Name: | (2R,3S,4R,5R,7S,9S,10S,11R,12S,13R)-12-(((2R,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl)oxy)-2-((S)-1-(((2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-10-(((2S,3R,6R,E)-3-hydroxy-4-(methoxyimino)-6-methyltetrahydro-2H-pyran-2-yl)oxy)-3,5,7,9,11,13-hexamethyl-7-(((2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl)carbamoyl)oxy)-6,14-dioxooxacyclotetradecan-4-yl 3-methylbutanoate |
| Synonyms: | [(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate |
| Formula: | C56 H93 N5 O22 |
| Formal charge: | 0 |
| Formula weight: | 1188.358 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R},7~{S},9~{S},10~{S},11~{R},12~{S},13~{R})-2-[(2~{S})-1-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxypropan-2-yl]-12-[(2~{R},4~{R},5~{S},6~{S})-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-10-[(2~{S},3~{R},4~{E},6~{R})-4-methoxyimino-6-methyl-3-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7-[2-(2-methyl-5-nitro-imidazol-1-yl)ethylcarbamoyloxy]-6,14-bis(oxidanylidene)-1-oxacyclotetradec-4-yl] 3-methylbutanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C56H93N5O22/c1-26(2)20-39(62)79-45-31(7)44(28(4)25-75-53-48(73-16)47(72-15)41(63)34(10)78-53)81-51(67)33(9)46(80-40-23-55(13,69)50(66)35(11)77-40)30(6)43(82-52-42(64)37(59-74-17)21-29(5)76-52)27(3)22-56(14,49(65)32(45)8)83-54(68)57-18-19-60-36(12)58-24-38(60)61(70)71/h24,26-35,40-48,50,52-53,63-64,66,69H,18-23,25H2,1-17H3,(H,57,68)/b59-37+/t27-,28-,29+,30+,31-,32+,33+,34+,35-,40-,41+,42+,43-,44+,45+,46-,47+,48+,50-,52-,53+,55+,56-/m0/s1 |
| InChIKey | InChI | 1.03 | WIXZUCMALGKNIO-BQELURNMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO\N=C1/C[C@@H](C)O[C@@H](O[C@H]2[C@@H](C)C[C@](C)(OC(=O)NCCn3c(C)ncc3[N+]([O-])=O)C(=O)[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H](C)[C@H](OC(=O)[C@H](C)[C@@H](O[C@H]4C[C@@](C)(O)[C@@H](O)[C@H](C)O4)[C@@H]2C)[C@@H](C)CO[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5OC)[C@@H]1O |
| SMILES | CACTVS | 3.385 | CON=C1C[CH](C)O[CH](O[CH]2[CH](C)C[C](C)(OC(=O)NCCn3c(C)ncc3[N+]([O-])=O)C(=O)[CH](C)[CH](OC(=O)CC(C)C)[CH](C)[CH](OC(=O)[CH](C)[CH](O[CH]4C[C](C)(O)[CH](O)[CH](C)O4)[CH]2C)[CH](C)CO[CH]5O[CH](C)[CH](O)[CH](OC)[CH]5OC)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ncc(n1CCNC(=O)O[C@]2(C[C@@H]([C@@H]([C@H]([C@@H]([C@H](C(=O)O[C@@H]([C@@H]([C@H]([C@H](C2=O)C)OC(=O)CC(C)C)C)[C@@H](C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)OC)OC)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)O)C)O[C@H]5[C@@H](/C(=N/OC)/C[C@H](O5)C)O)C)C)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ncc(n1CCNC(=O)OC2(CC(C(C(C(C(C(=O)OC(C(C(C(C2=O)C)OC(=O)CC(C)C)C)C(C)COC3C(C(C(C(O3)C)O)OC)OC)C)OC4CC(C(C(O4)C)O)(C)O)C)OC5C(C(=NOC)CC(O5)C)O)C)C)[N+](=O)[O-] |
