887196-25-0Atorvastatin Related Compound B

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Catalogue No.:	VL10001
CAS No.:	887196-25-0
Mol. Formula:	Calcium salt-C66H68CaF2N4O10; Free Base-C33H35FN2O5
Mol. Weight:	Calcium salt-1155.34 g/mol; Free Base-558.64 g/mol

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Additional information on CAS 887196-25-0

Parent drug

Atorvastatin

IUPAC Name

(3RS,5SR)-7-[2-(4-fIuorophenyI)-3-phenyI-4-(phenyIcarbamoyI)-5-(propan-2-yI)-1H-pyrroI-1-yI]-3,5- dihydroxyheptanoic acid calcium salt (1:2)

Pharmacopoeial Synonyms

Atorvastatin EP Impurity B Calcium Salt; Atorvastatin (3S,5R) Isomer Calcium Salt

Other Synonyms

calcium; (3S,5R)-7-(2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl)-3,5-dihydroxyheptanoate

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/C33H35FN2O5.Ca/c1-21(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;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/t26-,27+;/m1./s1

Description

Atorvastatin Related Compound B, CAS 887196-25-0, is the calcium salt of the (3S,5R) stereoisomer of atorvastatin, corresponding to Calcium salt-C66H68CaF2N4O10 and Free Base-C33H35FN2O5, with molecular weights of 1155.34 g/mol and 558.64 g/mol, respectively. This impurity is a diastereomeric isomer rather than a degradant class associated with covalent fragmentation. It can arise during asymmetric synthesis or stereochemical epimerization at the 3,5-dihydroxy heptanoate motif. Characterization generally requires orthogonal reversed-phase LC-MS, LC-MS/MS, and chiral chromatography, with NMR used for stereochemical assignment and quantitative confirmation of low-level isomeric content.