Molecular Identity
Atorvastatin
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
PubChem CID: 60823
Atorvastatin is a dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has a role as a xenobiotic and an environmental contaminant. It is a member of pyrroles, a dihydroxy monocarboxylic acid, an aromatic amide, a member of monofluorobenzenes and a statin (synthetic). It is functionally related to a heptanoic acid. It is a conjugate acid of an atorvastatin(1-).
2D Structure
Properties
C33H35FN2O5
Molecular Formula
558.60
Molecular Weight
g/mol
558.2530
Exact Mass
Da
5
XLogP
Above Lipinski threshold
112
TPSA
Good oral absorption (< 140 A²)
4
H-Bond Donors
6
H-Bond Acceptors
822
Complexity
SMILES
Canonical SMILES
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=C4Isomeric SMILES
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=C4Synonyms(20)
atorvastatin134523-00-5CardylatorvastatinaatorvastatineSortis(3R,5R)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acidatorvastatinumPrevencorZaratorDTXSID8029868A0JWA85V8F(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acidDTXCID509868(betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Atorvastatin
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