ChemSpider 2D Image | 4,4'-[(5xi,9xi,13xi,17xi,18xi)-Lup-20(29)-ene-3,28-diylbis(oxy)]bis(4-oxobutanoic acid) | C38H58O8

4,4'-[(5ξ,9ξ,13ξ,17ξ,18ξ)-Lup-20(29)-ene-3,28-diylbis(oxy)]bis(4-oxobutanoic acid)

  • Molecular FormulaC38H58O8
  • Average mass642.862 Da
  • Monoisotopic mass642.413147 Da
  • ChemSpider ID21342317

  • defined stereocentres - 4 of 10 defined stereocentres

More details:

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

4,4'-[(5ξ,9ξ,13ξ,17ξ,18ξ)-Lup-20(29)-en-3,28-diylbis(oxy)]bis(4-oxobutansäure) [German] [ACD/IUPAC Name]
4,4'-[(5ξ,9ξ,13ξ,17ξ,18ξ)-Lup-20(29)-ene-3,28-diylbis(oxy)]bis(4-oxobutanoic acid) [ACD/IUPAC Name]
Acide 4,4'-[(5ξ,9ξ,13ξ,17ξ,18ξ)-lup-20(29)-ène-3,28-diylbis(oxy)]bis(4-oxobutanoïque) [French] [ACD/IUPAC Name]
Butanedioic acid, 1,1'-(5ξ,9ξ,13ξ,17ξ,18ξ)-lup-20(29)-ene-3,28-diyl ester [ACD/Index Name]
4-[[(1R,5AR,5BR,11AR)-9-(4-HYDROXY-4-OXOBUTANOYL)OXY-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]CHRYSEN-3A-YL]METHOXY]-4-OXOBUTANOIC 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: 716.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.0 mmHg at 25°C
    Enthalpy of Vaporization: 114.1±6.0 kJ/mol
    Flash Point: 212.1±22.2 °C
    Index of Refraction: 1.548
    Molar Refractivity: 174.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 2
    ACD/LogP: 10.03
    ACD/LogD (pH 5.5): 6.53
    ACD/BCF (pH 5.5): 15739.64
    ACD/KOC (pH 5.5): 8193.60
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 50.76
    ACD/KOC (pH 7.4): 26.42
    Polar Surface Area: 127 Å2
    Polarizability: 69.1±0.5 10-24cm3
    Surface Tension: 49.6±5.0 dyne/cm
    Molar Volume: 548.3±5.0 cm3

    Click to predict properties on the Chemicalize site


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