1-[(3R,5R,8S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methyl-pyrrolidin-1-ium

Systemtic Name: 1-[(3R,5R,8S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methyl-pyrrolidin-1-ium Openeye Name: 1-[(3R,5R,8S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methyl-pyrrolidin-1-ium CAS Name: 1-[(3R,5R,8S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methyl-1-pyrrolidin-1-iumyl)-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrrolidin-1-ium IUPAC Name: 1-[(3R,5R,8S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methylpyrrolidin-1-ium Traditional Name: 1-[(3R,5R,8S,10S,13S,14S,17S)-10,13-dimethyl-3-(1-methylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-methyl-pyrrolidin-1-ium Formula: C29H50N2+2 MolecularWeight: 426.7207

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(CC1CCC3C2=CCC4(C3CCC4[N+]5(CCCC5)C)C)[N+]6(CCCC6)C

Isomeric SMILES

C[C@]12CC[C@H](C[C@H]1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@@H]4[N+]5(CCCC5)C)C)[N+]6(CCCC6)C

InChI

InChI=1S/C29H50N2/c1-28-15-13-23(30(3)17-5-6-18-30)21-22(28)9-10-24-25-11-12-27(31(4)19-7-8-20-31)29(25,2)16-14-26(24)28/h14,22-25,27H,5-13,15-21H2,1-4H3/q+2/t22-,23-,24+,25+,27+,28+,29+/m1/s1