[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,17-bis(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-3-yl] ethanoate dibromide

Systemtic Name: [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,17-bis(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-3-yl] ethanoate dibromide Openeye Name: [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,17-bis(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-3-yl] acetate dibromide CAS Name: acetic acid [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,17-bis(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-3-yl] ester dibromide IUPAC Name: [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,17-bis(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-3-yl] acetate dibromide Traditional Name: acetic acid [(2S,3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-2,17-bis(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-3-yl] ester dibromide Formula: C33H58Br2N2O2 MolecularWeight: 674.63382

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CC2CCC3C4CCC(C4(CCC3C2(CC1[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C.[Br-].[Br-]

Isomeric SMILES

CC(=O)O[C@H]1C[C@@H]2CC[C@H]3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@@H]1[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C.[Br-].[Br-]

InChI

InChI=1S/C33H58N2O2.2BrH/c1-24(36)37-30-22-25-12-13-26-27-14-15-31(35(5)20-10-7-11-21-35)32(27,2)17-16-28(26)33(25,3)23-29(30)34(4)18-8-6-9-19-34;;/h25-31H,6-23H2,1-5H3;2*1H/q+2;;/p-2/t25-,26-,27-,28-,29-,30-,31-,32-,33-;;/m0../s1