CHEBI:50686 - atorvastatin calcium

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name atorvastatin calcium
ChEBI ID CHEBI:50686
Definition An organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formulae (C33H34FN2O5)2.Ca
C66H68CaF2N4O10
Net Charge 0
Average Mass 1155.34189
Monoisotopic Mass 1154.45294
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
InChIKey FQCKMBLVYCEXJB-MNSAWQCASA-L
SMILES [Ca++].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O
ChEBI Ontology
Outgoing atorvastatin calcium (CHEBI:50686) has part atorvastatin(1−) (CHEBI:50690)
atorvastatin calcium (CHEBI:50686) is a organic calcium salt (CHEBI:51031)
Incoming atorvastatin calcium trihydrate (CHEBI:2911) has part atorvastatin calcium (CHEBI:50686)
IUPAC Name
calcium bis{(3R,5R)-7-[3-(anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate}
Synonym Source
Calcium (betaR,deltaR)-2-(p-fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoate (1:2) ChemIDplus
Brand Names Sources
Atorvastan DrugBank
Lipitor DrugBank
Liprimar DrugBank
Manual Xrefs Databases
D00887 KEGG DRUG
DB01076 DrugBank
View more database links
Registry Numbers Types Sources
134523-03-8 CAS Registry Number ChemIDplus
5373842 Reaxys Registry Number Reaxys
Last Modified
11 February 2015