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4-Hydroxy Atorvastatin-[d5] Calcium Salt

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General Information
Catalog: BLP-012806
CAS: 265989-45-5
Molecular Formula: C66H58D10CaF2N4O12
Molecular Weight: 1199.42

Chemical Structure

Description	4-Hydroxy Atorvastatin-[d5] Calcium Salt is the labelled analogue of 4-Hydroxy Atorvastatin Calcium Salt, which is a metabolite of Atorvastatin. Atorvastatin is a selective, competitive inhibitor of HMG-CoA reductase.
Synonyms	4-Hydroxy Atorvastatin D5 Calcium Salt; di((βR,δR)-2-(4-Fluorophenyl)-β,δ-dihydroxy-4-[[(4-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-(phenyl-d5)-1H-pyrrole-1-heptanoic Acid) Calcium Salt; p-hydroxy Atorvastatin-(phenyl-d5) Calcium salt; 4-hydroxy Atorvastatin-(phenyl-d5) Calcium salt; para-hydroxy Atorvastatin-(phenyl-d5) Calcium salt; di(4-Hydroxy Atorvastatin-d5) Calcium Salt
IUPAC Name	calcium;(3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-(phenyl-d5)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
Related CAS	265989-44-4 (unlabelled)
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=C(C=C4)O.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=C(C=C4)O.[Ca]
InChI	InChI=1S/2C33H35FN2O6.Ca/c21-20(2)31-30(33(42)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-26(38)18-27(39)19-28(40)41;/h23-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41);/t226-,27-;/m11./s1/i23D,4D,5D,6D,7D;
InChI Key	APQVTJAELKGMDT-UOXTVLSDSA-N
Melting Point	174-179°C
Purity	≥93%; ≥99% atom D
Solubility	Soluble in DMSO (Slightly, Sonicated), Methanol (Slightly)
Appearance	Off-white to Pale Beige Solid
Storage	Store at -20°C under inert atmosphere