Atorvastatin-d5 Calcium Salt

Analyte Name

Atorvastatin 3-phenyl-d5 calcium salt

CAS Number

222412-82-0

Molecular Formula

2 C33 2H5 H29 F N2 O5 . Ca

Molecular Weight

1165.40

Accurate Mass

1164.5157

SMILES

[Ca+2].[2H]c1c([2H])c([2H])c(c([2H])c1[2H])c2c(C(=O)Nc3ccccc3)c(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c2c4ccc(F)cc4.[2H]c5c([2H])c([2H])c(c([2H])c5[2H])c6c(C(=O)Nc7ccccc7)c(C(C)C)n(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c6c8ccc(F)cc8

InChI

InChI=1S/2C33H35FN2O5.Ca/c2*1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-;/m11./s1/i2*3D,5D,6D,9D,10D;

IUPAC

calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

Unlabelled CAS Number

134523-03-8

SIL Type

Deuterium

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

API; Stable Isotope Labelled

Product Format

Neat

API Family

Atorvastatin Calcium; Atorvastatin

Purity

>95% (HPLC)