Allapinine

N-[2-[2-[(2S,3S,5S,8S,10R,17R)-3,5,8-trihydroxy-4,6,16-trimethoxy-11-methyl-11-azoniahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]acetyl]phenyl]acetamide bromide

Also Known As: Allapinine|Lappaconite Hydrobromide|Lappaconitine hydrobromide|AC1L1MQ6|phtho[2,3-b]azocin-1-ium bromide|(1R,7S,7aS,9S,11aS,12aR,14R)-3-(2-(2-acetamidophenyl)-2-oxoethyl)-7a,9,11a-trihydroxy-6,8,10-trimethoxy-1-methyltetradecahydro-2H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanona|(2S,3S,5S,8S,10R,17R)-13-[2-(2-ACETAMIDOPHENYL)-2-OXOETHYL]-3,5,8-TRIHYDROXY-4,6,16-TRIMETHOXY-11-METHYL-11-AZAHEXACYCLO[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]NONADECAN-11-IUM BROMIDE

Molecular Formula	C32H45BrN2O8
Molecular Weight	664.2359 g/mol
LogP	-2.8
Topological Polar Surface Area	138.99 Ų
Hydrogen Bond Donors	5
Hydrogen Bond Acceptors	8
Rotatable Bonds	7
Exact Mass	664.2359
Heavy Atoms	43
Complexity	1331.8

Chemical Identifiers

CAS Number	97792-45-5
SMILES	CC(=O)NC1=CC=CC=C1C(=O)CC23CCC(C45[C@@H]2CC([C@H]4[NH+](C3)C)[C@]6(CC([C@]7(C[C@@H]5[C@@]6(C7OC)O)O)OC)O)OC.[Br-]