dibutyl 2-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-but-3-en-2-yl]-7,12-dimethanoyloxy-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)-17-[(2R)-but-3-en-2-yl]-7,12-dimethanoyloxy-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-10,13-dimethyl-17-[(1R)-1-methylallyl]-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)-17-[(2R)-but-3-en-2-yl]-7,12-diformyloxy-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)-17-[(2R)-but-3-en-2-yl]-7,12-diformyloxy-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-10,13-dimethyl-17-[(1R)-1-methylallyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]malonic acid dibutyl ester Formula: C48H71NO10 MolecularWeight: 822.07804

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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)C=C)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)C=C)C)OC=O)OC=O)C)C5=CC=C(C=C5)CNC(=O)OC(C)(C)C

InChI

InChI=1S/C48H71NO10/c1-10-13-23-55-42(52)41(43(53)56-24-14-11-2)48(33-17-15-32(16-18-33)28-49-44(54)59-45(5,6)7)22-21-46(8)34(27-48)25-38(57-29-50)40-36-20-19-35(31(4)12-3)47(36,9)39(58-30-51)26-37(40)46/h12,15-18,29-31,34-41H,3,10-11,13-14,19-28H2,1-2,4-9H3,(H,49,54)/t31-,34-,35-,36+,37+,38-,39+,40+,46+,47-,48+/m1/s1