[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7R,8R)-5-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]-5-methyl-8-oxidanyl-2,6-dioxaspiro[2.5]octan-7-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate

Systemtic Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7R,8R)-5-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]-5-methyl-8-oxidanyl-2,6-dioxaspiro[2.5]octan-7-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-oxan-3-yl]amino]-5-oxidanylidene-pent-3-en-2-yl] ethanoate Openeye Name: [(Z,1S)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7R,8R)-5-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]-8-hydroxy-5-methyl-2,6-dioxaspiro[2.5]octan-7-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-1-methyl-4-oxo-but-2-enyl] acetate CAS Name: acetic acid [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7R,8R)-5-[2-[[6-[[6-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]ethoxy]-8-hydroxy-5-methyl-2,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyl-3-oxanyl]amino]-5-oxopent-3-en-2-yl] ester IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7R,8R)-5-[2-[6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]-8-hydroxy-5-methyl-2,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate Traditional Name: acetic acid [(Z,1S)-4-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,5S,7R,8R)-5-[2-[6-[6-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]hexanoylamino]ethoxy]-8-hydroxy-5-methyl-2,6-dioxaspiro[2.5]octan-7-yl]-3-methyl-penta-2,4-dienyl]-2,5-dimethyl-tetrahydropyran-3-yl]amino]-4-keto-1-methyl-but-2-enyl] ester Formula: C51H82N6O12S MolecularWeight: 1003.29478

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C(OC1CC=C(C)C=CC2C(C3(CC(O2)(C)OCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC4C5C(CS4)NC(=O)N5)CO3)O)C)NC(=O)C=CC(C)OC(=O)C

Isomeric SMILES

C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@@](O2)(C)OCCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)CO3)O)C)NC(=O)/C=C\[C@H](C)OC(=O)C

InChI

InChI=1S/C51H82N6O12S/c1-33(19-22-40-34(2)29-38(36(4)68-40)55-46(62)24-21-35(3)67-37(5)58)20-23-41-48(63)51(32-66-51)31-50(6,69-41)65-28-27-54-45(61)17-10-8-14-25-52-43(59)16-9-7-13-26-53-44(60)18-12-11-15-42-47-39(30-70-42)56-49(64)57-47/h19-21,23-24,34-36,38-42,47-48,63H,7-18,22,25-32H2,1-6H3,(H,52,59)(H,53,60)(H,54,61)(H,55,62)(H2,56,57,64)/b23-20+,24-21-,33-19+/t34-,35-,36+,38+,39-,40-,41+,42-,47-,48+,50-,51+/m0/s1