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Product Overview

Product Code

TRC-A791760

CAS Number

463962-58-5

Product Format

Neat

Molecular Formula

C39 H43 F N2 O11

Molecular Weight

734.76

Product Categories

TRC, Pharmaceutical Toxicology Reference Materials

Product Type

Impurity

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Product Information

Chemical Data

Analyte Name

Atorvastatin Acyl-beta-D-glucuronide

CAS Number

463962-58-5

Molecular Formula

C39 H43 F N2 O11

Molecular Weight

734.76

Accurate Mass

734.2851

SMILES

CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccc(F)cc4)n1CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(=O)O

InChI

InChI=1S/C39H43FN2O11/c1-21(2)31-30(37(49)41-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(40)16-14-23)42(31)18-17-26(43)19-27(44)20-28(45)52-39-35(48)33(46)34(47)36(53-39)38(50)51/h3-16,21,26-27,33-36,39,43-44,46-48H,17-20H2,1-2H3,(H,41,49)(H,50,51)/t26-,27-,33+,34+,35-,36+,39-/m1/s1

IUPAC

(2S,3S,4S,5R,6S)-6-[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Product Data

Storage Temperature

-86°C

Shipping Temperature

Dry ice

Country of Origin

CANADA

Product Format

Neat

Product Description

A metabolite of Atorvastatin.

References: Kantola, T., et al.: Eur. J. Clin. Pharmacol., 54, 851 (1998), Billecke, S., et al.: Drug Metab. Dispos., 28, 1335 (2000), Draganov, D., et al.: J. Biol. Chem., 275, 33435 (2000), Igel, M., et al.: Eur. J. Clin. Pharmacol., 57, 357 (2001),

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