Product Code

TRC-S485020

CAS Number

139893-43-9

Product Format

Neat

Molecular Formula

C25 H39 O6 . H4 N

Molecular Weight

453.61

API Family

Simvastatin

Product Categories

TRC, Pharmaceutical, Veterinary Compound & Metabolite Reference Materials , Cardiac drugs and beta blockers, Pharmaceutical and veterinary compounds and metabolites Reference Materials , Pharmaceutical and Veterinary Residue Reference Materials , Impurity Reference Materials

Product Type

Impurity, Metabolite

Alternate CAS Number

Acid: 121009-77-6

Purity

>95% (HPLC)

Price and availability

48-hour USA dispatch time

Freight restricted.

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Product Information

Chemical Data

Analyte Name

Simvastatin Hydroxy Acid, Ammonium Salt

CAS Number

139893-43-9

Molecular Formula

C25 H39 O6 . H4 N

Molecular Weight

453.61

Accurate Mass

453.309

SMILES

[NH4+].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.H3N/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;/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29);1H3/t15-,16-,18+,19+,20-,21-,23-;/m0./s1

IUPAC

azanium;(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

Acid: 121009-77-6

Product Data

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat

API Family

Simvastatin

Purity

>95% (HPLC)

Product Description

A metabolite of Simvastin (S485000). A competitive inhibitor of HMG-CoA reductase.

References: Hoffman, W.F., et al.: J. Med. Chem., 29, 849 (1986), Mol, M.J., et al.: Lancet, 2, 936 (1986),

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