Atorvastatin

C33H35FN2O5CAS 134523-00-5558.65 g/mol

Open in Covalent MOL file
ONHFNOHOHOOH
AlcoholAryl halideCarboxylic acid

Properties

Molecular formula
C33H35FN2O5
Molar mass
558.65 g/mol
Exact mass
558.2530 Da
Melting point
159.1–190.6 °C
logP
6.70Crippen estimate
Polar surface area
115.3 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
12
Stereocentres
R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
134523-00-5
SMILES
CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChIKey
XUKUURHRXDUEBC-KAYWLYCHSA-N
InChI
InChI=1S/C33H35FN2O5/c1-21(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/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

21 names · show all
  • 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, (βR,δR)-
  • 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, [R-(R*,R*)]-
  • (βR,δR)-2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic acid
  • (βR,δR)-2-(p-Fluorophenyl)-β,δ-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid
  • Cardyl
  • (3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
  • Atorvastatin acid
  • Lipilou
  • Ator
  • Atorfit 20
  • Atorcor
  • Atofast
  • Atorin
  • Alip
  • Statofilm
  • Lipinon
  • Atorvox
  • Atoris
  • Atrox
  • Atavastatin
  • 1: PN: WO2019129231 SEQID: 2 claimed sequence

Work with Atorvastatin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Atorvastatin calcium134523-03-8Salt Atorvastatin hemicalcium trihydrate344423-98-9Salt Atorvastatin sodium134523-01-6Salt 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), (βS,δS)-1105067-88-6Salt, enantiomer Atorvastatin110862-48-1

Similar compounds

Atorvastatin tert-butyl ester134395-00-978 % similar Atorvastatin lactone125995-03-177 % similar 1,1-Dimethylethyl (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate125971-95-162 % similar Atorvastatin methyl ester345891-62-559 % similar 2-Hydroxy atorvastatin calcium salt265989-46-655 % similar Calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate)887196-29-452 % similar Fluvastatin93957-54-142 % similar Cerivastatin145599-86-638 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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