[(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-(nitrooxymethyl)benzoate

Systemtic Name: [(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-(nitrooxymethyl)benzoate Openeye Name: [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-(nitrooxymethyl)benzoate CAS Name: 4-(nitrooxymethyl)benzoic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester IUPAC Name: [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-(nitrooxymethyl)benzoate Traditional Name: 4-(nitrooxymethyl)benzoic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester Formula: C29H35NO7 MolecularWeight: 509.5907

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)C5=CC=C(C=C5)CO[N+](=O)[O-]

Isomeric SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=O)C5=CC=C(C=C5)CO[N+](=O)[O-]

InChI

InChI=1S/C29H35NO7/c1-18(31)29(37-26(33)20-6-4-19(5-7-20)17-36-30(34)35)15-12-25-23-9-8-21-16-22(32)10-13-27(21,2)24(23)11-14-28(25,29)3/h4-7,16,23-25H,8-15,17H2,1-3H3/t23-,24+,25+,27+,28+,29+/m1/s1