[2-(10,13-dimethyl-17-oxidanyl-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxidanylidene-ethyl] 4-nitrobenzoate

Systemtic Name: [2-(10,13-dimethyl-17-oxidanyl-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxidanylidene-ethyl] 4-nitrobenzoate Openeye Name: [2-(17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [2-(17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] ester IUPAC Name: [2-(17-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [2-(17-hydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-keto-ethyl] ester Formula: C28H31NO7 MolecularWeight: 493.54824

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2(C(=O)COC(=O)C4=CC=C(C=C4)[N+](=O)[O-])O)CCC5=CC(=O)C=CC35C

Isomeric SMILES

CC12CCC3C(C1CCC2(C(=O)COC(=O)C4=CC=C(C=C4)[N+](=O)[O-])O)CCC5=CC(=O)C=CC35C

InChI

InChI=1S/C28H31NO7/c1-26-12-9-20(30)15-18(26)5-8-21-22(26)10-13-27(2)23(21)11-14-28(27,33)24(31)16-36-25(32)17-3-6-19(7-4-17)29(34)35/h3-4,6-7,9,12,15,21-23,33H,5,8,10-11,13-14,16H2,1-2H3