[(8S,9S,10R,13S,14S,16R,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] 2-bromanylethanoate

Systemtic Name: [(8S,9S,10R,13S,14S,16R,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] 2-bromanylethanoate Openeye Name: [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] 2-bromoacetate CAS Name: 2-bromoacetic acid [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] ester IUPAC Name: [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] 2-bromoacetate Traditional Name: 2-bromoacetic acid [(8S,9S,10R,13S,14S,16R,17R)-17-acetyl-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] ester Formula: C23H31BrO4 MolecularWeight: 451.39384

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1C(CC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)OC(=O)CBr

Isomeric SMILES

CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)OC(=O)CBr

InChI

InChI=1S/C23H31BrO4/c1-13(25)21-19(28-20(27)12-24)11-18-16-5-4-14-10-15(26)6-8-22(14,2)17(16)7-9-23(18,21)3/h10,16-19,21H,4-9,11-12H2,1-3H3/t16-,17+,18+,19-,21+,22+,23+/m1/s1