ChemSpider 2D Image | 4-{[(5xi,9xi,13xi,17xi,18xi)-3-Acetoxylup-20(29)-en-28-yl]oxy}-4-oxobutanoic acid | C36H56O6

4-{[(5ξ,9ξ,13ξ,17ξ,18ξ)-3-Acetoxylup-20(29)-en-28-yl]oxy}-4-oxobutanoic acid

  • Molecular FormulaC36H56O6
  • Average mass584.826 Da
  • Monoisotopic mass584.407715 Da
  • ChemSpider ID21340723

  • defined stereocentres - 4 of 10 defined stereocentres

More details:

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

4-{[(5ξ,9ξ,13ξ,17ξ,18ξ)-3-Acetoxylup-20(29)-en-28-yl]oxy}-4-oxobutanoic acid [ACD/IUPAC Name]
4-{[(5ξ,9ξ,13ξ,17ξ,18ξ)-3-Acetoxylup-20(29)-en-28-yl]oxy}-4-oxobutansäure [German] [ACD/IUPAC Name]
Acide 4-{[(5ξ,9ξ,13ξ,17ξ,18ξ)-3-acétoxylup-20(29)-én-28-yl]oxy}-4-oxobutanoïque [French] [ACD/IUPAC Name]
Butanedioic acid, mono[(5ξ,9ξ,13ξ,17ξ,18ξ)-3-(acetyloxy)lup-20(29)-en-28-yl] ester [ACD/Index Name]
4-[[(1R,5AR,5BR,11AR)-9-ACETYLOXY-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: 1.1±0.1 g/cm3
    Boiling Point: 633.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.0 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±6.0 kJ/mol
    Flash Point: 186.4±18.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 163.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 2
    ACD/LogP: 10.42
    ACD/LogD (pH 5.5): 8.03
    ACD/BCF (pH 5.5): 408870.81
    ACD/KOC (pH 5.5): 176141.83
    ACD/LogD (pH 7.4): 6.23
    ACD/BCF (pH 7.4): 6486.81
    ACD/KOC (pH 7.4): 2794.52
    Polar Surface Area: 90 Å2
    Polarizability: 64.8±0.5 10-24cm3
    Surface Tension: 45.0±5.0 dyne/cm
    Molar Volume: 522.3±5.0 cm3

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