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Atorvastatin

Athanor · official

C33H35FN2O5 · 558.6 g/mol

IUPAC name: (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid

Also called Lipitor, statin

DrugsRings
Open in Athanor
The structure of Atorvastatin
Drawn from its SMILES with RDKit
Harmful or irritantHealth hazardWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation · Suspected of damaging fertility or the unborn child · Suspected of damaging fertility · Suspected of damaging fertility; Suspected of damaging the unborn child · May cause harm to breast-fed children

Names and identifiers

IUPAC name
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Synonyms
Lipitor, statin, Cardyl
+ 35 more

atorvastatina, atorvastatine, Sortis, (3R,5R)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid, atorvastatinum, Prevencor, Zarator, DTXSID8029868, A0JWA85V8F, (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid, DTXCID509868, (betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid, (R-(R*,R*))-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid, CHEBI:39548, 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (R-(R*,R*))-, 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (betaR,deltaR)-, CI981, atrovastatin calcium, (3R,5R)-7-(2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid, (betaR,deltaR)-2-(4-Fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic Acid, (betar,deltar)-2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1h-pyrrole-1-heptanoic acid, 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, (betaR,deltaR)-, RefChem:6384, C10AA05, 7-(2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate, (betaR,deltaR)-2-(p-Fluorophenyl)-beta,delta-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-pyrrole-1-heptanoic Acid, Hipolixan, (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid, Atorvastatin (INN), (3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid, Lipitor (TN), Tozalip, Xavator, CHEMBL1487, C33H35FN2O5

Molecular formula
C33H35FN2O5
Empirical formula
C33H35FN2O5
Molecular weight
558.6 g/mol
Exact mass
558.25300
CAS number
134523-00-5
PubChem CID
60823
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
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
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
InChIKey
XUKUURHRXDUEBC-KAYWLYCHSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
41
Rings
4
Aromatic rings
4
Fraction sp³ carbons (Fsp3)
0.27
H-bond donors
4
H-bond acceptors
4 computed here · PubChem 6
Rotatable bonds
12
TPSA (Ų)
111.8 computed here · PubChem 112
Formal charge
0
XLogP3
5 PubChem
Complexity
822 PubChem
Stereocenters
2 definedCIP: C33: R · C36: R
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C70.95%
  • H6.32%
  • F3.40%
  • N5.01%
  • O14.32%

Isotope pattern

100%558.25337%559.2567.7%560.2591.2%561.262562.265

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
6.31 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-6.9 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
3.31 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 558.65
  • log P ≤ 5 (Crippen): 6.31
  • H-bond donors ≤ 5: 4
  • H-bond acceptors ≤ 10: 4

Breaks 2 of the four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 3 company reports to ECHA. Source [1].

  • Harmful or irritant
  • Health hazard
  • H315Causes skin irritation (66.7% of reports)
  • H319Causes serious eye irritation (66.7% of reports)
  • H335May cause respiratory irritation (66.7% of reports)
  • H361Suspected of damaging fertility or the unborn child (33.3% of reports)
  • H361fSuspected of damaging fertility (33.3% of reports)
  • H361fdSuspected of damaging fertility; Suspected of damaging the unborn child (33.3% of reports)
  • H362May cause harm to breast-fed children (66.7% of reports)

Precautionary statements: P203, P260, P261, P263, P264, P264+P265, P270, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Storage

  • Keep container tightly closed in a dry and well-ventilated place. Light sensitive. (atorvastatin calcium salt trihydrate)[2]
  • Store at controlled room temperature 20-25 °C.[2]

Incompatibilities

  • Incompatible materials: Strong oxidizing agents. (atorvastatin calcium salt trihydrate)[2]

Safety data sheets on the supplier’s page: Achemtek, Enamine, 10X CHEM.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]RRUFF Project · Linked only · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.