ChemSpider 2D Image | Methyl (2Z,5xi,18xi)-2-(2,3-dimethoxybenzylidene)-3-oxolup-20(29)-en-28-oate | C40H56O5

Methyl (2Z,5ξ,18ξ)-2-(2,3-dimethoxybenzylidene)-3-oxolup-20(29)-en-28-oate

  • Molecular FormulaC40H56O5
  • Average mass616.870 Da
  • Monoisotopic mass616.412781 Da
  • ChemSpider ID22870756

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 9 defined stereocentres

More details:

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

(2Z,5ξ,18ξ)-2-(2,3-Diméthoxybenzylidène)-3-oxolup-20(29)-én-28-oate de méthyle [French] [ACD/IUPAC Name]
Lup-20(29)-en-28-oic acid, 2-[(2,3-dimethoxyphenyl)methylene]-3-oxo-, methyl ester, (2Z,5ξ,18ξ)- [ACD/Index Name]
Methyl (2Z,5ξ,18ξ)-2-(2,3-dimethoxybenzylidene)-3-oxolup-20(29)-en-28-oate [ACD/IUPAC Name]
Methyl-(2Z,5ξ,18ξ)-2-(2,3-dimethoxybenzyliden)-3-oxolup-20(29)-en-28-oat [German] [ACD/IUPAC Name]
(1R,3aS,5aR,5bR,11aR,11bR,13aR,Z)-methyl 10-(2,3-dimethoxybenzylidene)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 660.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.2±3.0 kJ/mol
    Flash Point: 294.4±19.5 °C
    Index of Refraction: 1.547
    Molar Refractivity: 180.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 11.07
    ACD/LogD (pH 5.5): 10.22
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 8683188.00
    ACD/LogD (pH 7.4): 10.22
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 8683188.00
    Polar Surface Area: 62 Å2
    Polarizability: 71.6±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 569.5±3.0 cm3

    Click to predict properties on the Chemicalize site


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