ChemSpider 2D Image | (3R,5R)-7-[2-(3-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid | C33H35FN2O5

(3R,5R)-7-[2-(3-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid

  • Molecular FormulaC33H35FN2O5
  • Average mass558.640 Da
  • Monoisotopic mass558.252991 Da
  • ChemSpider ID67865171
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,5R)-7-[2-(3-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid [ACD/IUPAC Name]
(3R,5R)-7-[2-(3-Fluorphenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptansäure [German] [ACD/IUPAC Name]
1H-Pyrrole-1-heptanoic acid, 2-(3-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, (βR,δR)- [ACD/Index Name]
Acide (3R,5R)-7-[2-(3-fluorophényl)-5-isopropyl-3-phényl-4-(phénylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoïque [French] [ACD/IUPAC Name]
3-fluoro atorvastatin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 724.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.1±3.0 kJ/mol
Flash Point: 391.9±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: 4.22
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 57.93
ACD/KOC (pH 5.5): 265.75
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.51
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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