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

(3R,5R)-7-[2-(2-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 ID68008464

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

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

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 719.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 110.3±3.0 kJ/mol
    Flash Point: 388.7±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: 4.70
    ACD/LogD (pH 5.5): 3.16
    ACD/BCF (pH 5.5): 70.96
    ACD/KOC (pH 5.5): 307.24
    ACD/LogD (pH 7.4): 1.39
    ACD/BCF (pH 7.4): 1.21
    ACD/KOC (pH 7.4): 5.22
    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

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