3-Acetyl-17-deacetyl Rocuronium Bromide

Analyte Name

3-Acetyl-17-deacetyl Rocuronium Bromide

CAS Number

1190105-63-5

Molecular Formula

C32 H53 N2 O4 . Br

Molecular Weight

609.68

Accurate Mass

608.3189

SMILES

[Br-].CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)[C@H](C[C@@H]34)[N+]5(CC=C)CCCC5)[C@@]2(C)C[C@@H]1N6CCOCC6

InChI

InChI=1S/C32H53N2O4.BrH/c1-5-14-34(15-6-7-16-34)28-20-26-24-9-8-23-19-29(38-22(2)35)27(33-12-17-37-18-13-33)21-32(23,4)25(24)10-11-31(26,3)30(28)36;/h5,23-30,36H,1,6-21H2,2-4H3;1H/q+1;/p-1/t23-,24+,25-,26-,27-,28-,29-,30-,31-,32-;/m0./s1

IUPAC

[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-17-hydroxy-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-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

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Rocuronium Bromide

Purity

>95% (HPLC)