ChemSpider 2D Image | 2-({[(5xi,18xi)-3-Acetoxylup-20(29)-en-28-yl]oxy}carbonyl)benzoic acid | C40H56O6

2-({[(5ξ,18ξ)-3-Acetoxylup-20(29)-en-28-yl]oxy}carbonyl)benzoic acid

  • Molecular FormulaC40H56O6
  • Average mass632.869 Da
  • Monoisotopic mass632.407715 Da
  • ChemSpider ID22875361

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

1,2-Benzenedicarboxylic acid, mono[(5ξ,18ξ)-3-(acetyloxy)lup-20(29)-en-28-yl] ester [ACD/Index Name]
2-({[(5ξ,18ξ)-3-Acetoxylup-20(29)-en-28-yl]oxy}carbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-({[(5ξ,18ξ)-3-Acetoxylup-20(29)-en-28-yl]oxy}carbonyl)benzoic acid [ACD/IUPAC Name]
Acide 2-({[(5ξ,18ξ)-3-acétoxylup-20(29)-én-28-yl]oxy}carbonyl)benzoïque [French] [ACD/IUPAC Name]
2-((((1R,3aS,5aR,5bR,11aR,11bR,13aR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methoxy)carbonyl)benzoic acid

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 677.0±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.4±3.0 kJ/mol
    Flash Point: 197.8±18.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 178.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 11.76
    ACD/LogD (pH 5.5): 8.81
    ACD/BCF (pH 5.5): 927850.06
    ACD/KOC (pH 5.5): 165602.39
    ACD/LogD (pH 7.4): 7.81
    ACD/BCF (pH 7.4): 91569.23
    ACD/KOC (pH 7.4): 16343.25
    Polar Surface Area: 90 Å2
    Polarizability: 70.9±0.5 10-24cm3
    Surface Tension: 48.4±5.0 dyne/cm
    Molar Volume: 547.8±5.0 cm3

    Click to predict properties on the Chemicalize site


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