AC1L4DTR

[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-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 bromide

Also Known As: 1-(3-alpha-Hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methylpyrrolidinium bromide acetate|Pyrrolidinium, 1-(3-alpha-hydroxy-20-oxo-5-alpha-pregnan-2-beta-yl)-1-methyl-, bromide, acetate|3-alpha-Acetoxy-2-beta-pyrrolidin-1'-yl-5-alpha-pregnan-20-one methobromide|3-(Acetyloxy)-2-(1-methylpyrrolidin-1-ium-1-yl)-20-oxopregnane bromide|3alpha-(Acetyloxy)-2beta-(1-methylpyrrolidin-1-ium-1-yl)-20-oxo-5alpha-pregnane bromide|[(2S,3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2-(1-methylpyrrolidin-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 bromide

Molecular Formula	C28H46BrNO3
Molecular Weight	523.2661 g/mol
LogP	2.3889
Topological Polar Surface Area	43.4 Ų
Hydrogen Bond Donors	0
Hydrogen Bond Acceptors	4
Rotatable Bonds	4
Exact Mass	523.2661
Monoisotopic Mass	523.2661
Heavy Atoms	33
Complexity	773.0

Chemical Identifiers

CAS Number	17224-53-2
SMILES	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)[N+]5(CCCC5)C)C)C.[Br-]
InChIKey	IJUGNYDYCUYINM-AXHVTLAGSA-M