bis[3-[10,13-dimethyl-3,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]-4-nitro-phenyl] carbonate

Systemtic Name: bis[3-[10,13-dimethyl-3,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]-4-nitro-phenyl] carbonate Openeye Name: bis[3-[3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]-4-nitro-phenyl] carbonate CAS Name: carbonic acid bis[3-[3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]-4-nitrophenyl] ester IUPAC Name: bis[3-[3,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]-4-nitrophenyl] carbonate Traditional Name: carbonic acid bis[3-[3,14-dihydroxy-17-(5-keto-2H-furan-3-yl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-1-yl]-4-nitro-phenyl] ester Formula: C59H72N2O15 MolecularWeight: 1049.20738

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(C(CC(C5)O)C6=C(C=CC(=C6)OC(=O)OC7=CC(=C(C=C7)[N+](=O)[O-])C8CC(CC9C8(C1CCC2(C(CCC2(C1CC9)O)C1=CC(=O)OC1)C)C)O)[N+](=O)[O-])C

Isomeric SMILES

CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5C3(C(CC(C5)O)C6=C(C=CC(=C6)OC(=O)OC7=CC(=C(C=C7)[N+](=O)[O-])C8CC(CC9C8(C1CCC2(C(CCC2(C1CC9)O)C1=CC(=O)OC1)C)C)O)[N+](=O)[O-])C

InChI

InChI=1S/C59H72N2O15/c1-54-17-13-43-45(58(54,67)19-15-41(54)31-21-51(64)73-29-31)9-5-33-23-35(62)25-47(56(33,43)3)39-27-37(7-11-49(39)60(69)70)75-53(66)76-38-8-12-50(61(71)72)40(28-38)48-26-36(63)24-34-6-10-46-44(57(34,48)4)14-18-55(2)42(16-20-59(46,55)68)32-22-52(65)74-30-32/h7-8,11-12,21-22,27-28,33-36,41-48,62-63,67-68H,5-6,9-10,13-20,23-26,29-30H2,1-4H3