3-(Deacetoxy)vecuronium

[(2R,5S,10S,13S,16S,17R)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide

Also Known As: 3-(Deacetoxy)vecuronium|3-(Desacetoxy)vecuronium|Org-8730|Org 8730|3-monodesacetoxy vecuronium|Piperidinium, 1-((2beta,5alpha,16beta,17beta)-17-(acetyloxy)-2-(1-piperidinyl)androstan-16-yl)-1-methyl-, bromide|[(2R,5S,10S,13S,16S,17R)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;bromide|17-(Acetyloxy)-16-(1-methylpiperidin-1-ium-1-yl)-2-(piperidin-1-yl)androstane bromide|(8xi,9xi,14xi)-17beta-(Acetyloxy)-16beta-(1-methylpiperidin-1-ium-1-yl)-2beta-(piperidin-1-yl)-5alpha-androstane bromide|[(2R,5S,10S,13S,16S,17R)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate bromide

Molecular Formula	C32H55BrN2O2
Molecular Weight	578.34467 g/mol
LogP	3.4283
Topological Polar Surface Area	29.5 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	4
Rotatable Bonds	4
Exact Mass	578.34467
Monoisotopic Mass	578.34467
Heavy Atoms	37
Complexity	817.0

Chemical Identifiers

CAS Number	85639-52-7
SMILES	CC(=O)O[C@H]1[C@H](CC2[C@@]1(CCC3C2CC[C@@H]4[C@@]3(C[C@@H](CC4)N5CCCCC5)C)C)[N+]6(CCCCC6)C.[Br-]
InChIKey	GIQDUKCSXUULNH-ONKPHSJPSA-M