ChemSpider 2D Image | (3beta,5xi,13xi,18beta)-3-Hydroxylup-20(29)-en-28-yl (2E)-3-(4-methoxyphenyl)acrylate | C40H58O4

(3β,5ξ,13ξ,18β)-3-Hydroxylup-20(29)-en-28-yl (2E)-3-(4-methoxyphenyl)acrylate

  • Molecular FormulaC40H58O4
  • Average mass602.886 Da
  • Monoisotopic mass602.433533 Da
  • ChemSpider ID17467521

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(2E)-3-(4-Méthoxyphényl)acrylate de (3β,5ξ,13ξ,18β)-3-hydroxylup-20(29)-én-28-yle [French] [ACD/IUPAC Name]
(3β,5ξ,13ξ,18β)-3-Hydroxylup-20(29)-en-28-yl (2E)-3-(4-methoxyphenyl)acrylate [ACD/IUPAC Name]
(3β,5ξ,13ξ,18β)-3-Hydroxylup-20(29)-en-28-yl-(2E)-3-(4-methoxyphenyl)acrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-(4-methoxyphenyl)-, (3β,5ξ,13ξ,18β)-3-hydroxylup-20(29)-en-28-yl ester, (2E)- [ACD/Index Name]
(E)-((1R,3aS,5aR,5bR,9S,11aR,11bR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl 3-(4-methoxyphenyl)acrylate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 667.3±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 103.1±3.0 kJ/mol
    Flash Point: 195.4±18.1 °C
    Index of Refraction: 1.549
    Molar Refractivity: 180.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 11.85
    ACD/LogD (pH 5.5): 9.72
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 4635806.50
    ACD/LogD (pH 7.4): 9.72
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 4635806.50
    Polar Surface Area: 56 Å2
    Polarizability: 71.5±0.5 10-24cm3
    Surface Tension: 39.6±3.0 dyne/cm
    Molar Volume: 567.0±3.0 cm3

    Click to predict properties on the Chemicalize site


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