ChemSpider 2D Image | 2-({[(5xi,9xi,13xi,17xi,18xi)-28-Acetoxylup-20(29)-en-3-yl]oxy}carbonyl)benzoic acid | C40H56O6

2-({[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-Acetoxylup-20(29)-en-3-yl]oxy}carbonyl)benzoic acid

  • Molecular FormulaC40H56O6
  • Average mass632.869 Da
  • Monoisotopic mass632.407715 Da
  • ChemSpider ID21344046

  • defined stereocentres - 4 of 10 defined stereocentres

More details:

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

1,2-Benzenedicarboxylic acid, mono[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-(acetyloxy)lup-20(29)-en-3-yl] ester [ACD/Index Name]
2-({[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-Acetoxylup-20(29)-en-3-yl]oxy}carbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-({[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-Acetoxylup-20(29)-en-3-yl]oxy}carbonyl)benzoic acid [ACD/IUPAC Name]
Acide 2-({[(5ξ,9ξ,13ξ,17ξ,18ξ)-28-acétoxylup-20(29)-én-3-yl]oxy}carbonyl)benzoïque [French] [ACD/IUPAC Name]
2-[[(1R,5AR,5BR,11AR)-3A-(ACETYLOXYMETHYL)-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-9-YL]OXYCARBONYL]BENZOIC 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: 675.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.2±3.0 kJ/mol
    Flash Point: 197.4±18.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 178.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 2
    ACD/LogP: 11.76
    ACD/LogD (pH 5.5): 8.84
    ACD/BCF (pH 5.5): 960738.00
    ACD/KOC (pH 5.5): 168299.31
    ACD/LogD (pH 7.4): 7.84
    ACD/BCF (pH 7.4): 97404.34
    ACD/KOC (pH 7.4): 17063.01
    Polar Surface Area: 90 Å2
    Polarizability: 70.9±0.5 10-24cm3
    Surface Tension: 48.4±5.0 dyne/cm
    Molar Volume: 547.8±5.0 cm3

    Click to predict properties on the Chemicalize site


    Advertisement