[(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] ethanoate bromide

Systemtic Name: [(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxidanylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] ethanoate bromide Openeye Name: [(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate bromide CAS Name: acetic acid [(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methyl-1-pyrrolidin-1-iumyl)-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester bromide IUPAC Name: [(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate bromide Traditional Name: acetic acid [(2S,3S,5S,10S,13S)-17-keto-10,13-dimethyl-2-(1-methylpyrrolidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester bromide Formula: C26H42BrNO3 MolecularWeight: 496.52058

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1[N+]5(CCCC5)C)C)C.[Br-]

Isomeric SMILES

CC(=O)O[C@H]1C[C@@H]2CCC3C4CCC(=O)[C@]4(CCC3[C@]2(C[C@@H]1[N+]5(CCCC5)C)C)C.[Br-]

InChI

InChI=1S/C26H42NO3.BrH/c1-17(28)30-23-15-18-7-8-19-20-9-10-24(29)25(20,2)12-11-21(19)26(18,3)16-22(23)27(4)13-5-6-14-27;/h18-23H,5-16H2,1-4H3;1H/q+1;/p-1/t18-,19?,20?,21?,22-,23-,25-,26-;/m0./s1