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


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

C06834 [DBID]
CCRIS 7159 [DBID]
CHEBI:2910 [DBID]
HSDB 7039 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 781.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.3±3.0 kJ/mol
Flash Point: 426.7±35.7 °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: 4.93
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 33.00
ACD/KOC (pH 5.5): 129.62
ACD/LogD (pH 7.4): 0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.30
Polar Surface Area: 115 Å2
Polarizability: 61.5±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 451.9±7.0 cm3

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