Dacuronium Bromide

[(2S,3S,5S,10S,13S)-17-hydroxy-10,13-dimethyl-2,16-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

Also Known As: Dacuronium Bromide|Org 6368|Dacuronium bromide [BAN:INN]|NB68|Dacuronii bromidum [INN-Latin]|KST-1A8121|NB 68|Bromure de dacuronium [INN-French]|Bromuro de dacuronio [INN-Spanish]|EINECS 248-233-9|(2|A,3|A,5|A,8xi,9xi,14xi)-3-(acetyloxy)-17-hydroxy-2,16-bis(1-methylpiperidinium-1-yl)androstane dibromide|3-alpha-Acetoxy-2-beta,16-beta-dipiperidino-5-alpha-androstan-17-beta-ol dimethobromide|5alpha-Androstan-3alpha,17beta-diol, 2beta,16beta-dipipecolinio-, dibromide, 3alpha-acetate|(8xi,9xi,14xi)-3alpha-(Acetyloxy)-17-hydroxy-2beta,16-bis(1-methylpiperidin-1-ium-1-yl)-5alpha-androstane dibromide|[(2S,3S,5S,10S,13S)-17-hydroxy-10,13-dimethyl-2,16-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|1,1'-((2bea,3alpha,5alpha,16beta,17beta)-3-(Acetyloxy)-17-hydroxyandrostane-2,16-diyl)bis(1-methylperidinium)dibromide|2-beta, 16-beta-Dipiperidino-5-alpha-androstan-3-alpha,17-beta-diol 3-acetate dimethobromide|3alpha,17beta-Dihydroxy-5alpha-androstan-2beta,16beta-ylene)bis-(1-methylpiperidinium)dibromide 3-acetate|Piperidinium, 1,1'-(2-beta,16-beta-(3-alpha,17-beta-dihydroxy-5-alpha-androstanylene))bis(1-methyl-, dibromide, 3-alpha-acetate

Molecular Formula	C33H58Br2N2O3
Molecular Weight	688.28143 g/mol
LogP	-0.45
Topological Polar Surface Area	46.53 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	3
Rotatable Bonds	3
Exact Mass	690.27936
Heavy Atoms	40
Complexity	906.1

Chemical Identifiers

CAS Number	76312-47-5
SMILES	CC(=O)O[C@H]1C[C@@H]2CCC3C([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5(C3CC(C5O)[N+]6(CCCCC6)C)C.[Br-].[Br-]