[(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpiperidin-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

Systemtic Name: [(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpiperidin-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 Openeye Name: [(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpiperidin-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 CAS Name: acetic acid [(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methyl-1-piperidin-1-iumyl)-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(2S,3S,5S,10S,13S)-10,13-dimethyl-2-(1-methylpiperidin-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 Traditional Name: acetic acid [(2S,3S,5S,10S,13S)-17-keto-10,13-dimethyl-2-(1-methylpiperidin-1-ium-1-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester Formula: C27H44NO3+ MolecularWeight: 430.64316

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1[N+]5(CCCCC5)C)C)C

Isomeric SMILES

CC(=O)O[C@H]1C[C@@H]2CCC3C4CCC(=O)[C@]4(CCC3[C@]2(C[C@@H]1[N+]5(CCCCC5)C)C)C

InChI

InChI=1S/C27H44NO3/c1-18(29)31-24-16-19-8-9-20-21-10-11-25(30)26(21,2)13-12-22(20)27(19,3)17-23(24)28(4)14-6-5-7-15-28/h19-24H,5-17H2,1-4H3/q+1/t19-,20?,21?,22?,23-,24-,26-,27-/m0/s1