dibutyl 2-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethanoyloxy-17-[(2R)-5-methoxy-5-oxidanylidene-pentan-2-yl]-10,13-dimethyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propanedioate

Systemtic Name: dibutyl 2-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dimethanoyloxy-17-[(2R)-5-methoxy-5-oxidanylidene-pentan-2-yl]-10,13-dimethyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propanedioate Openeye Name: dibutyl 2-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[4-[(tert-butoxycarbonylamino)methyl]phenyl]-7,12-diformyloxy-17-[(1R)-4-methoxy-1-methyl-4-oxo-butyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propanedioate CAS Name: 2-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-[4-[[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]phenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propanedioic acid dibutyl ester IUPAC Name: dibutyl 2-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-diformyloxy-17-[(2R)-5-methoxy-5-oxopentan-2-yl]-10,13-dimethyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]propanedioate Traditional Name: 2-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[4-[(tert-butoxycarbonylamino)methyl]phenyl]-7,12-diformyloxy-17-[(1R)-4-keto-4-methoxy-1-methyl-butyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]malonic acid dibutyl ester Formula: C50H75NO12 MolecularWeight: 882.13

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C(C(=O)OCCCC)C1(CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)OC)C)OC=O)OC=O)C)C5=CC=C(C=C5)CNC(=O)OC(C)(C)C

Isomeric SMILES

CCCCOC(=O)C(C(=O)OCCCC)[C@]1(CC[C@]2([C@@H](C1)C[C@H]([C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)OC)C)OC=O)OC=O)C)C5=CC=C(C=C5)CNC(=O)OC(C)(C)C

InChI

InChI=1S/C50H75NO12/c1-10-12-24-59-44(55)43(45(56)60-25-13-11-2)50(34-17-15-33(16-18-34)29-51-46(57)63-47(4,5)6)23-22-48(7)35(28-50)26-39(61-30-52)42-37-20-19-36(32(3)14-21-41(54)58-9)49(37,8)40(62-31-53)27-38(42)48/h15-18,30-32,35-40,42-43H,10-14,19-29H2,1-9H3,(H,51,57)/t32-,35-,36-,37+,38+,39-,40+,42+,48+,49-,50+/m1/s1