O3-[4-[[(2S)-1-[(2S)-2-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonyloxy-3-methyl-butanoyl]-3-methoxy-5-oxidanylidene-2H-pyrrol-2-yl]methyl]phenyl] O1-[(8R,9S,13S,14S,17S)-13-methyl-3-(phenylcarbonyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanedioate

Systemtic Name: O3-[4-[[(2S)-1-[(2S)-2-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methyl-butanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonyloxy-3-methyl-butanoyl]-3-methoxy-5-oxidanylidene-2H-pyrrol-2-yl]methyl]phenyl] O1-[(8R,9S,13S,14S,17S)-13-methyl-3-(phenylcarbonyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanedioate Openeye Name: O1-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] O3-[4-[[(2S)-1-[(2S)-2-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methyl-butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]oxy-3-methyl-butanoyl]-3-methoxy-5-oxo-2H-pyrrol-2-yl]methyl]phenyl] propanedioate CAS Name: propanedioic acid O1-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester O3-[4-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]-methylamino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethoxy]-3-methyl-1-oxobutyl]-3-methoxy-5-oxo-2H-pyrrol-2-yl]methyl]phenyl] ester IUPAC Name: 1-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-O-[4-[[(2S)-1-[(2S)-2-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]oxy-3-methylbutanoyl]-3-methoxy-5-oxo-2H-pyrrol-2-yl]methyl]phenyl] propanedioate Traditional Name: malonic acid O1-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester O3-[4-[[(2S)-1-[(2S)-2-[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methyl-butanoyl]amino]-3-methyl-butanoyl]-methyl-amino]-3-methyl-butanoyl]prolyl]prolyl]oxy-3-methyl-butanoyl]-5-keto-3-methoxy-3-pyrrolin-2-yl]methyl]phenyl] ester Formula: C73H96N6O15 MolecularWeight: 1297.57454

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)N(C)C(C(C)C)C(=O)N1CCCC1C(=O)N2CCCC2C(=O)OC(C(C)C)C(=O)N3C(C(=CC3=O)OC)CC4=CC=C(C=C4)OC(=O)CC(=O)OC5CCC6C5(CCC7C6CCC8=C7C=CC(=C8)OC(=O)C9=CC=CC=C9)C)NC(=O)C(C(C)C)N(C)C

Isomeric SMILES

CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@@H](C(C)C)C(=O)N3[C@H](C(=CC3=O)OC)CC4=CC=C(C=C4)OC(=O)CC(=O)O[C@H]5CC[C@@H]6[C@@]5(CC[C@H]7[C@H]6CCC8=C7C=CC(=C8)OC(=O)C9=CC=CC=C9)C)NC(=O)[C@H](C(C)C)N(C)C

InChI

InChI=1S/C73H96N6O15/c1-41(2)62(74-66(83)63(42(3)4)75(10)11)68(85)76(12)64(43(5)6)69(86)77-35-17-21-54(77)67(84)78-36-18-22-55(78)72(89)94-65(44(7)8)70(87)79-56(57(90-13)39-59(79)80)37-45-23-26-48(27-24-45)91-60(81)40-61(82)93-58-32-31-53-52-29-25-47-38-49(92-71(88)46-19-15-14-16-20-46)28-30-50(47)51(52)33-34-73(53,58)9/h14-16,19-20,23-24,26-28,30,38-39,41-44,51-56,58,62-65H,17-18,21-22,25,29,31-37,40H2,1-13H3,(H,74,83)/t51-,52-,53+,54+,55+,56+,58+,62+,63+,64+,65+,73+/m1/s1