ChemSpider 2D Image | 4-Oxo-4-{[(5xi,9xi,13xi,17xi,18xi)-28-oxo-19,28-epoxyoleanan-3-yl]oxy}butanoic acid | C34H52O6

4-Oxo-4-{[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-oxo-19,28-epoxyoleanan-3-yl]oxy}butanoic acid

  • Molecular FormulaC34H52O6
  • Average mass556.773 Da
  • Monoisotopic mass556.376404 Da
  • ChemSpider ID17463206

  • defined stereocentres - 3 of 10 defined stereocentres

More details:

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

4-Oxo-4-{[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-oxo-19,28-epoxyoleanan-3-yl]oxy}butanoic acid [ACD/IUPAC Name]
4-Oxo-4-{[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-oxo-19,28-epoxyoleanan-3-yl]oxy}butansäure [German] [ACD/IUPAC Name]
Acide 4-oxo-4-{[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-oxo-19,28-époxyoléanan-3-yl]oxy}butanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(5ξ,9ξ,13ξ,17ξ,18ξ)-19,28-epoxy-28-oxooleanan-3-yl] ester [ACD/Index 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: 657.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.3 mmHg at 25°C
    Enthalpy of Vaporization: 105.5±6.0 kJ/mol
    Flash Point: 201.6±18.1 °C
    Index of Refraction: 1.553
    Molar Refractivity: 152.5±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 8.34
    ACD/LogD (pH 5.5): 6.03
    ACD/BCF (pH 5.5): 12110.57
    ACD/KOC (pH 5.5): 13935.67
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 193.01
    ACD/KOC (pH 7.4): 222.10
    Polar Surface Area: 90 Å2
    Polarizability: 60.5±0.5 10-24cm3
    Surface Tension: 47.9±5.0 dyne/cm
    Molar Volume: 476.7±5.0 cm3

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