[3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]carbonyloxy-10,13-dimethyl-14-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxidanylidene-2H-furan-4-yl] 4-(phenylcarbonyl)benzoate

Systemtic Name: [3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]carbonyloxy-10,13-dimethyl-14-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxidanylidene-2H-furan-4-yl] 4-(phenylcarbonyl)benzoate Openeye Name: [3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan-4-yl] 4-benzoylbenzoate CAS Name: 4-benzoylbenzoic acid [3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[[4-[[[2-[2-[2-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]ethoxy]ethoxy]ethylamino]-sulfanylidenemethyl]amino]phenyl]-oxomethoxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan-4-yl] ester IUPAC Name: [3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylcarbamothioylamino]benzoyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-oxo-2H-furan-4-yl] 4-benzoylbenzoate Traditional Name: 4-benzoylbenzoic acid [3-[(3S,5R,8R,9S,10S,13R,14S,17S)-3-[4-[2-[2-[2-[5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethylthiocarbamoylamino]benzoyl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5-keto-2H-furan-4-yl] ester Formula: C61H75N5O12S2 MolecularWeight: 1134.4045

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=C(C(=O)OC5)OC(=O)C6=CC=C(C=C6)C(=O)C7=CC=CC=C7)O)C)OC(=O)C8=CC=C(C=C8)NC(=S)NCCOCCOCCNC(=O)CCCCC9C1C(CS9)NC(=O)N1

Isomeric SMILES

C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=C(C(=O)OC5)OC(=O)C6=CC=C(C=C6)C(=O)C7=CC=CC=C7)O)C)OC(=O)C8=CC=C(C=C8)NC(=S)NCCOCCOCCNC(=O)CCCC[C@H]9[C@@H]1[C@H](CS9)NC(=O)N1

InChI

InChI=1S/C61H75N5O12S2/c1-59-25-22-43(77-54(69)40-16-19-42(20-17-40)64-58(79)63-29-31-75-33-32-74-30-28-62-50(67)11-7-6-10-49-51-48(36-80-49)65-57(72)66-51)34-41(59)18-21-47-46(59)23-26-60(2)45(24-27-61(47,60)73)44-35-76-56(71)53(44)78-55(70)39-14-12-38(13-15-39)52(68)37-8-4-3-5-9-37/h3-5,8-9,12-17,19-20,41,43,45-49,51,73H,6-7,10-11,18,21-36H2,1-2H3,(H,62,67)(H2,63,64,79)(H2,65,66,72)/t41-,43+,45-,46+,47-,48+,49+,51+,59+,60-,61+/m1/s1