4-Fluoro Atorvastatin Calcium Salt

Analyte Name

4-Fluoro Atorvastatin Calcium Salt

CAS Number

693793-42-9

Molecular Formula

C66H66CaF4N4O10

Molecular Weight

1191.34

Accurate Mass

1190.43

SMILES

FC(C=C1)=CC=C1C2=C(C3=CC=CC=C3)C(C(NC4=CC=C(F)C=C4)=O)=C(C(C)C)N2CC[C@@H](O)C[C@@H](O)CC([O-])=O.FC(C=C5)=CC=C5C6=C(C7=CC=CC=C7)C(C(NC8=CC=C(F)C=C8)=O)=C(C(C)C)N6CC[C@@H](O)C[C@@H](O)CC([O-])=O.[Ca+2]

InChI

InChI=1S/2C33H34F2N2O5.Ca/c2*1-20(2)31-30(33(42)36-25-14-12-24(35)13-15-25)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)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-(4-fluorophenyl)-4-((4-fluorophenyl)carbamoyl)-5-isopropyl-3-phenyl-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate

Alternate CAS Number

693794-08-0

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat