[(2S,3S,5S,10S,13S,17S)-2-acetyloxy-10,13-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate hydroxide

Systemtic Name: [(2S,3S,5S,10S,13S,17S)-2-acetyloxy-10,13-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ethanoate hydroxide Openeye Name: [(2S,3S,5S,10S,13S,17S)-2-acetoxy-10,13-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate hydroxide CAS Name: acetic acid [(2S,3S,5S,10S,13S,17S)-2-acetyloxy-10,13-dimethyl-3-(1-methyl-1-piperidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester hydroxide IUPAC Name: [(2S,3S,5S,10S,13S,17S)-2-acetyloxy-10,13-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate hydroxide Traditional Name: acetic acid [(2S,3S,5S,10S,13S,17S)-2-acetoxy-10,13-dimethyl-3-(1-methylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester hydroxide Formula: C29H49NO5 MolecularWeight: 491.70306

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CCC2C1(CCC3C2CCC4C3(CC(C(C4)[N+]5(CCCCC5)C)OC(=O)C)C)C.[OH-]

Isomeric SMILES

CC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)[N+]5(CCCCC5)C)OC(=O)C)C)C.[OH-]

InChI

InChI=1S/C29H48NO4.H2O/c1-19(31)33-26-18-29(4)21(17-25(26)30(5)15-7-6-8-16-30)9-10-22-23-11-12-27(34-20(2)32)28(23,3)14-13-24(22)29;/h21-27H,6-18H2,1-5H3;1H2/q+1;/p-1/t21-,22?,23?,24?,25-,26-,27-,28-,29-;/m0./s1