Difluoro Atorvastatin Calcium Salt

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Analyte Name

Difluoro impurity, or (3R,5R)-7-[3-(phenylcarbamoyl)-4,5-bis(4-fluorophenyl)-2-isopropyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid calcium salt

CAS Number

693793-53-2

Molecular Formula

2 C33 H33 F2 N2 O5 . Ca

Molecular Weight

1191.32

Accurate Mass

1190.4341

SMILES

[Ca+2].CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccc(F)cc3)c(c4ccc(F)cc4)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c5c(C(=O)Nc6ccccc6)c(c7ccc(F)cc7)c(c8ccc(F)cc8)n5CC[C@@H](O)C[C@@H](O)CC(=O)[O-]

InChI

InChI=1S/2C33H34F2N2O5.Ca/c2*1-20(2)31-30(33(42)36-25-6-4-3-5-7-25)29(21-8-12-23(34)13-9-21)32(22-10-14-24(35)15-11-22)37(31)17-16-26(38)18-27(39)19-28(40)41;/h2*3-15,20,26-27,38-39H,16-19H2,1-2H3,(H,36,42)(H,40,41);/q;;+2/p-2/t2*26-,27-;/m11./s1

IUPAC

calcium;(3R,5R)-7-[2,3-bis(4-fluorophenyl)-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat