433289-83-9Atorvastatin EP Impurity A (Ca salt)

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Catalogue No.:	VL10004
CAS No.:	433289-83-9
Mol. Formula:	As Calcium Salt: C66H70CaN4O10 ; As Free Base: C33H36N2O5
Mol. Weight:	As Calcium Salt: 1119.38 g/mol ; As Free Base: 540.65 g/mol

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Additional information on CAS 433289-83-9

Parent drug

Atorvastatin

IUPAC Name

(3R,5R)-7-[2,3-diphenyI-4-(phenyIcarbamoyI)-5-(propan-2-yI)-1H-pyrroI-1-yI]-3,5-dihydroxyheptanoic acid Calcium Salt (1:2)

Synonyms

N/A

Smiles

[Ca+2].CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccccc4)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c5c(C(=O)Nc6ccccc6)c(c7ccccc7)c(c8ccccc8)n5CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

Pharmacopeial Synonyms

Desfluoroatorvastatin (Ca salt); Atorvastatin Related Compound A (Ca salt)

InChI

InChI=1S/2C33H36N2O5.Ca/c2*1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39;/h2*3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39);/q;;+2/p-2/t2*26-,27-;/m11./s1

Description

Atorvastatin Related Compound A, also designated desfluoroatorvastatin and Atorvastatin EP Impurity A, is the calcium salt of a fluorine-deficient atorvastatin analog, CAS 433289-83-9. It corresponds to C66H70CaN4O10 as the salt and C33H36N2O5 as the free base, with molecular weight 1119.38 g/mol for the calcium salt and 540.65 g/mol for the neutral species. This process- or synthesis-related impurity arises from substitution of the para-fluorophenyl pharmacophore by an unsubstituted phenyl motif. Its control generally requires LC-MS/MS with chromatographic resolution against atorvastatin and related substances, and structural confirmation may employ HRMS and NMR spectroscopy.