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CHEBI:50686 - atorvastatin calcium

ChEBI IDCHEBI:50686
ChEBI Nameatorvastatin calcium
Stars
DefinitionAn organic calcium salt composed of calcium cations and atorvastatin anions in a 1:2 ratio.
Last Modified19 March 2025
SubmitterInma Spiteri
DownloadsMolfile
Formula2C33H34FN2O5.Ca
Net Charge0
Average Mass1155.362
Monoisotopic Mass1154.45294
SMILESCC(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-].[Ca+2]
InChIInChI=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
InChIKeyFQCKMBLVYCEXJB-MNSAWQCASA-L
ChEBI Ontology
Outgoing Relation(s)
atorvastatin calcium (CHEBI:50686) has part atorvastatin(1−) (CHEBI:50690)
atorvastatin calcium (CHEBI:50686) is a organic calcium salt (CHEBI:51031)
Incoming Relation(s)
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  Source
LipitorDrugBank
AtorvastanDrugBank
LiprimarDrugBank
Manual XrefsDatabases
D00887KEGG DRUG
DBSALT000011DrugBank
Registry NumbersSources
Reaxys:5373842Reaxys
CAS:134523-03-8ChemIDplus
Citations