Name: Atorvastatin-[d5] Calcium Salt
Brand: BOC Sciences
Rating: 5 (1 reviews)

General Information

Catalog: BLP-011797

CAS: 222412-82-0

Molecular Formula: (C33H29D5FN2O5)2.Ca

Molecular Weight: 1165.42

Chemical Structure

Description	Atorvastatin-[d5] Calcium Salt is the labelled analogue of Atorvastatin Calcium Salt, which is a selective, competitive inhibitor of HMG-CoA reductase.
Synonyms	Atorvastatin D5 calcium; (βR,δR)-2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-(phenyl-d5)-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid Calcium Salt (2:1); Atorvastatin-d5 Hemicalcium; di(Atorvastatin-d5) Calcium Salt
IUPAC Name	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
Related CAS	134523-03-8 (unlabelled) 134523-00-5 (unlabelled free acid)
Canonical SMILES	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
InChI	InChI=1S/2C33H35FN2O5.Ca/c21-21(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;/h23-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t226-,27-;/m11./s1/i23D,5D,6D,9D,10D;
InChI Key	FQCKMBLVYCEXJB-RKBFYDEKSA-L
Melting Point	>161°C (dec.)
Purity	≥97% by HPLC; ≥99% atom D
Solubility	Soluble in DMSO (Slightly), Methanol (Slightly)
Appearance	White Solid
Storage	Store at -20°C under inert atmosphere