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ChemSpider 2D Image | Atorvastatin | C33H35FN2O5

Atorvastatin

  • Molecular FormulaC33H35FN2O5
  • Average mass558.640 Da
  • Monoisotopic mass558.252991 Da
  • ChemSpider ID54810
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Atorvastatin [Wiki]
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
(3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid [ACD/IUPAC Name]
(3R,5R)-7-[2-(4-Fluorphenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptansäure [German] [ACD/IUPAC Name]
(3R,5R)-7-{2-(4-Fluorophenyl)-4-[(Z)-hydroxy(phenylimino)methyl]-5-isopropyl-3-phenyl-1H-pyrrol-1-yl}-3,5-dihydroxyheptanoic acid [ACD/IUPAC Name]
(3R,5R)-7-{2-(4-Fluorphenyl)-4-[(Z)-hydroxy(phenylimino)methyl]-5-isopropyl-3-phenyl-1H-pyrrol-1-yl}-3,5-dihydroxyheptansäure [German] [ACD/IUPAC Name]
[R-( R*,R*)]-2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic acid
134523-00-5 [RN]
1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-4-[(Z)-hydroxy(phenylimino)methyl]-5-(1-methylethyl)-3-phenyl-, (βR,δR)- [ACD/Index Name]
1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (βR,δR)-rel-
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C06834 [DBID]
CCRIS 7159 [DBID]
CHEBI:2910 [DBID]
CI 981 [DBID]
CI-981 [DBID]
EPA Pesticide Chemical Code 079011 [DBID]
HSDB 7039 [DBID]
UNII-36TN91XZ0V [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C10AA05 Wikidata Q668093
      IRRITANT Matrix Scientific 075942
    • Chemical Class:

      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. ChEBI CHEBI:39548, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39548
    • Bio Activity:

      Atorvastatin is an inhibitor of HMG-CoA reductase used as a cholesterol-lowering medication that blocks the production of cholesterol. MedChem Express http://www.medchemexpress.com/Tetrabenazine.html, HY-B0589
      Atorvastatin is an inhibitor of HMG-CoA reductase used as a cholesterol-lowering medication that blocks the production of cholesterol. ;Target: HMG-CoA reductaseAtorvastatin is an inhibitor of HMG-CoA reductase used as a cholesterol-lowering medication that blocks the production of cholesterol. 81 patients were randomly assigned to receive either placebo or 2.5, 5, 10, 20, 40, or 80 mg atorvastatin once daily for 6 weeks. Plasma LDL cholesterol reductions from baseline were dose related, with 25% to 61% reduction from the minimum dose to the maximum dose of 80 mg atorvastatin once a day [1]. Atorvastatin 10 mg daily is safe and efficacious in reducing the risk of first cardiovascular disease events, including stroke, in patients with type 2 diabetes without high LDL-cholesterol. No justification is available for having a particular threshold level of LDL-cholesterol as the sole arbiter of which patients with type 2 diabetes should receive statins [2]. MedChem Express HY-B0589
      HMG-CoA Reductase (HMGCR) MedChem Express HY-B0589
      Metabolism/Protease MedChem Express HY-B0589
      Metabolism/Protease; MedChem Express HY-B0589

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 722.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.7±3.0 kJ/mol
Flash Point: 390.6±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 155.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 55.92
ACD/KOC (pH 5.5): 259.15
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.40
Polar Surface Area: 112 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 451.9±7.0 cm3

Click to predict properties on the Chemicalize site






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