Rac-atorvastatin calcium

Catalog Number	ACM363599717
CAS	363599-71-7
Synonyms	Calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
Molecular Weight	1155.34
Molecular Formula	C66H68CaF2N4O10
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=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/2C33H35FN2O5.Ca/c2*1-21(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;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;+2/p-2/t2*26-,27-;/m11./s1
InChI Key	FQCKMBLVYCEXJB-MNSAWQCASA-L
Purity	98%
Exact Mass	1154.4529416
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	6
Isomeric SMILES	CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](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(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.[Ca+2]
Monoisotopic Mass	1154.4529416
Rotatable Bond Count	22
Topological Polar Surface Area	229 Ų