ChemSpider 2D Image | 2-({[(5xi,9xi,13xi,17xi,18xi)-28-Oxo-19,28-epoxyoleanan-3-yl]oxy}carbonyl)benzoic acid | C38H52O6

2-({[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-Oxo-19,28-epoxyoleanan-3-yl]oxy}carbonyl)benzoic acid

  • Molecular FormulaC38H52O6
  • Average mass604.816 Da
  • Monoisotopic mass604.376404 Da
  • ChemSpider ID17463056

  • defined stereocentres - 3 of 10 defined stereocentres

More details:

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

1,2-Benzenedicarboxylic acid, mono[(5ξ,9ξ,13ξ,17ξ,18ξ)-19,28-epoxy-28-oxooleanan-3-yl] ester [ACD/Index Name]
2-({[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-Oxo-19,28-epoxyoleanan-3-yl]oxy}carbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-({[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-Oxo-19,28-epoxyoleanan-3-yl]oxy}carbonyl)benzoic acid [ACD/IUPAC Name]
Acide 2-({[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-oxo-19,28-époxyoléanan-3-yl]oxy}carbonyl)benzoïque [French] [ACD/IUPAC Name]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 700.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 107.7±3.0 kJ/mol
    Flash Point: 212.3±19.4 °C
    Index of Refraction: 1.583
    Molar Refractivity: 168.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 2
    ACD/LogP: 9.68
    ACD/LogD (pH 5.5): 7.08
    ACD/BCF (pH 5.5): 44121.47
    ACD/KOC (pH 5.5): 18551.06
    ACD/LogD (pH 7.4): 6.08
    ACD/BCF (pH 7.4): 4473.85
    ACD/KOC (pH 7.4): 1881.05
    Polar Surface Area: 90 Å2
    Polarizability: 66.6±0.5 10-24cm3
    Surface Tension: 51.6±5.0 dyne/cm
    Molar Volume: 502.2±5.0 cm3

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