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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2C(=O)COC(=O)CBr)CCC4=CC(=O)CCC34C

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COC(=O)CBr)CCC4=CC(=O)CC[C@]34C

InChI

InChI=1S/C23H31BrO4/c1-22-9-7-15(25)11-14(22)3-4-16-17-5-6-19(20(26)13-28-21(27)12-24)23(17,2)10-8-18(16)22/h11,16-19H,3-10,12-13H2,1-2H3/t16-,17-,18-,19+,22-,23-/m0/s1