Dacuronium

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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

Also Known As: Dacuronium|Dacuronium ion|17-Hydroxypancuronium|Dacuronium cation|Mercilon|Androstane, piperidinium deriv.|Pancuronium bromide Related Compound C|Pancuronium Bromide EP Impurity A (Dibromide Salt)|[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-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|PANCURONIUM BROMIDE RELATED COMPOUND C [USP-RS]|Piperidinium, 3alpha,17beta-dihydroxy-5alpha-androstan-2beta,16beta-ylene)bis-(1-methyl-|1,1'-((2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-17-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-2,16-diyl)bis(1-methylpiperidin-1-ium)|2 beta,16 beta-dipiperidino-5 alpha-androstane-17 beta-diol 3 alpha-acetato dimethobromide|1,1 -[(2beta,16beta)-3alpha-Acetoxy-17beta-hydroxy-5alpha-androstane-2,16-diyl]bis(1-methylpiperidinium)|1,1 -[3alpha-(Acetyloxy)-17beta-hydroxy-5alpha-androstane-2beta,16beta-diyl]bis(1-methylpiperidinium)|1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-7-(acetyloxy)-1-hydroxy-9a,11a-dimethyl-2-(1-methylpiperidin-1-ium-1-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-8-yl]-1-methylpiperidin-1-ium|3.ALPHA.,17.BETA.-DIHYDROXY-5.ALPHA.-ANDROSTAN-2.BETA.,16.BETA.-YLENE)BIS-(1-METHYLPIPERIDINIUM) 3-ACETATE

Molecular Formula	C33H58N2O3+2
Molecular Weight	530.44476 g/mol
LogP	6.0
Topological Polar Surface Area	46.5 Ų
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	3
Rotatable Bonds	4
Exact Mass	530.44476
Monoisotopic Mass	530.44476
Heavy Atoms	38
Complexity	895.0

Chemical Identifiers

CAS Number	27115-86-2
SMILES	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5O)[N+]6(CCCCC6)C)C
InChIKey	XQFBAGUGBNQLRT-ZZZJANDJSA-N