3-(Deacetoxy)pancuronium

[(2R,5S,8R,9S,10S,13S,14S,16S,17R)-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-17-yl] acetate dibromide

Also Known As: 3-(Deacetoxy)pancuronium|3-(Desacetoxy)pancuronium|Org-8715|Org 8715|[(2R,5S,8R,9S,10S,13S,14S,16S,17R)-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-17-yl] acetate;dibromide|17-(Acetyloxy)-2,16-bis(1-methylpiperidin-1-ium-1-yl)androstane dibromide|[(2R,5S,8R,9S,10S,13S,14S,16S,17R)-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-17-yl] acetate dibromide|17beta-(Acetyloxy)-2beta,16beta-bis(1-methylpiperidin-1-ium-1-yl)-5alpha-androstane dibromide|Piperidinium, 1,1'-((2beta,5alpha,16beta,17beta)-17-(acetyloxy)androstane-2,16-diyl)bis(1-methyl)-, dibromide|Piperidinium, 1,1'-((2beta,5alpha,16beta,17beta)-17-(acetyloxy)androstane-2,16-diyl)bis(1-methyl-, dibromide

Molecular Formula	C33H58Br2N2O2
Molecular Weight	672.2865 g/mol
LogP	0.5769
Topological Polar Surface Area	26.3 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	4
Rotatable Bonds	4
Exact Mass	672.2865
Monoisotopic Mass	672.2865
Heavy Atoms	39
Complexity	860.0

Chemical Identifiers

CAS Number	85639-54-9
SMILES	CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H](CC4)[N+]5(CCCCC5)C)C)C)[N+]6(CCCCC6)C.[Br-].[Br-]
InChIKey	XAEUEIVGGJVNHQ-ZVFOIEBASA-L