ChemSpider 2D Image | (3beta,5xi,9xi,18xi)-3-[(3-Carboxypropanoyl)oxy]lup-20(29)-en-28-oic acid | C34H52O6

(3β,5ξ,9ξ,18ξ)-3-[(3-Carboxypropanoyl)oxy]lup-20(29)-en-28-oic acid

  • Molecular FormulaC34H52O6
  • Average mass556.773 Da
  • Monoisotopic mass556.376404 Da
  • ChemSpider ID21347560

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

(3β,5ξ,9ξ,18ξ)-3-[(3-Carboxypropanoyl)oxy]lup-20(29)-en-28-oic acid [ACD/IUPAC Name]
(3β,5ξ,9ξ,18ξ)-3-[(3-Carboxypropanoyl)oxy]lup-20(29)-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,9ξ,18ξ)-3-[(3-carboxypropanoyl)oxy]lup-20(29)-én-28-oïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(3β,5ξ,9ξ,18ξ)-28-hydroxy-28-oxolup-20(29)-en-3-yl] ester [ACD/Index Name]
(1R,3aS,5aR,5bR,9S,11aR,13aR)-9-(3-carboxypropanoyloxy)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic 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: 650.5±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.6±6.0 kJ/mol
    Flash Point: 197.9±20.8 °C
    Index of Refraction: 1.552
    Molar Refractivity: 153.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 9.45
    ACD/LogD (pH 5.5): 6.27
    ACD/BCF (pH 5.5): 10973.36
    ACD/KOC (pH 5.5): 6976.66
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 25.89
    ACD/KOC (pH 7.4): 16.46
    Polar Surface Area: 101 Å2
    Polarizability: 61.0±0.5 10-24cm3
    Surface Tension: 48.3±5.0 dyne/cm
    Molar Volume: 481.5±5.0 cm3

    Click to predict properties on the Chemicalize site


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