Vorapaxar Sulfate

Analyte Name

Vorapaxar Sulfate

CAS Number

705260-08-8

Molecular Formula

C29 H33 F N2 O4 . H2 O4 S

Molecular Weight

590.66

Accurate Mass

590.2098

SMILES

CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@@H]([C@@H](C)OC3=O)[C@H]2\C=C\c4ccc(cn4)c5cccc(F)c5.OS(=O)(=O)O

InChI

1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34), /t17-,20+,23-,24-,25+,26-,27+, InChI=1S/C29H33FN2O4.H2O4S/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18, /m1./s1, (H2,1,2,3,4)/b12-9+

IUPAC

ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate;sulfuric acid

Alternate CAS Number

Free base: 618385-01-6

Storage Temperature

+5°C

Shipping Temperature

Room Temperature

Country of Origin

GERMANY

Product Type

API

Product Format

Neat

API Family

Vorapaxar Sulfate