Simvastatin Hydroxy Acid Sodium Salt

Analyte Name

(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[(2,2-Dimethylbutanoyl)oxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic Acid Sodium Salt

CAS Number

101314-97-0

Molecular Formula

C25 H39 O6 . Na

Molecular Weight

458.56

Accurate Mass

458.2644

SMILES

[Na+].CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)[O-])[C@@H]12

InChI

InChI=1S/C25H40O6.Na/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29, /q, +1/p-1/t15-,16-,18+,19+,20-,21-,23-, /m0./s1, /h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)

IUPAC

sodium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate

Alternate CAS Number

Free acid: 121009-77-6

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite; Impurity

Product Format

Neat

API Family

Simvastatin

Purity

>95% (HPLC)