[(2S,3S,5S,10S,13S,16S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-17-oxidanylidene-2-piperidin-1-yl-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,16S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-17-oxidanylidene-2-piperidin-1-yl-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,16S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-17-oxo-2-(1-piperidyl)-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,16S)-10,13-dimethyl-16-(1-methyl-1-piperidin-1-iumyl)-17-oxo-2-(1-piperidinyl)-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,16S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-17-oxo-2-piperidin-1-yl-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,16S)-17-keto-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidino-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester Formula: C32H53N2O3+ MolecularWeight: 513.77482

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CC2CCC3C(C2(CC1N4CCCCC4)C)CCC5(C3CC(C5=O)[N+]6(CCCCC6)C)C

Isomeric SMILES

CC(=O)O[C@H]1C[C@@H]2CCC3C([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5(C3C[C@@H](C5=O)[N+]6(CCCCC6)C)C

InChI

InChI=1S/C32H53N2O3/c1-22(35)37-29-19-23-11-12-24-25(32(23,3)21-27(29)33-15-7-5-8-16-33)13-14-31(2)26(24)20-28(30(31)36)34(4)17-9-6-10-18-34/h23-29H,5-21H2,1-4H3/q+1/t23-,24?,25?,26?,27-,28-,29-,31-,32-/m0/s1