1-[(2beta,3alpha,5alpha,16beta,17beta)-3-(Acetyloxy)-17-hydroxy-2-(1-piperidinyl)androstan-16-yl]-1-methylpiperidinium Bromide-d3

Analyte Name

1-[(2beta,3alpha,5alpha,16beta,17beta)-3-(Acetyloxy)-17-hydroxy-2-(1-piperidinyl)androstan-16-yl]-1-methylpiperidinium Bromide-d3

Molecular Formula

C32 D3 H52 N2 O3 . Br

Molecular Weight

598.713

Accurate Mass

597.358

SMILES

[Br].[2H]C([2H])([2H])[N+]1(CCCCC1)[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@H](OC(=O)C)[C@H](C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)N6CCCCC6

InChI

InChI=1S/C32H55N2O3.Br/c1-22(35)37-29-19-23-11-12-24-25(32(23,3)21-27(29)33-15-7-5-8-16-33)13-14-31(2)26(24)20-28(30(31)36)34(4)17-9-6-10-18-34;/h23-30,36H,5-21H2,1-4H3;/q+1;/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1/i4D3;

IUPAC

bromine;[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-2-piperidin-1-yl-16-[1-(trideuteriomethyl)piperidin-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

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat