Found 33 results

Search term: MF = 'C_{39}H_{56}O_{5}'
ChemSpider 2D Image | (5xi,9xi,13xi,17xi,18xi,19xi)-3-Hydroxylup-20(29)-en-28-yl 3-acetoxybenzoate | C39H56O5

(5ξ,9ξ,13ξ,17ξ,18ξ,19ξ)-3-Hydroxylup-20(29)-en-28-yl 3-acetoxybenzoate

  • Molecular FormulaC39H56O5
  • Average mass604.859 Da
  • Monoisotopic mass604.412781 Da
  • ChemSpider ID73988152

  • defined stereocentres - 3 of 10 defined stereocentres

More details:

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

(5ξ,9ξ,13ξ,17ξ,18ξ,19ξ)-3-Hydroxylup-20(29)-en-28-yl 3-acetoxybenzoate [ACD/IUPAC Name]
(5ξ,9ξ,13ξ,17ξ,18ξ,19ξ)-3-Hydroxylup-20(29)-en-28-yl-3-acetoxybenzoat [German] [ACD/IUPAC Name]
3-Acétoxybenzoate de (5ξ,9ξ,13ξ,17ξ,18ξ,19ξ)-3-hydroxylup-20(29)-én-28-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3-(acetyloxy)-, (5ξ,9ξ,13ξ,17ξ,18ξ,19ξ)-3-hydroxylup-20(29)-en-28-yl ester [ACD/Index Name]
(5ξ,9ξ,13ξ,17ξ,18ξ,19ξ)-3-hydroxylup-20(29)-en-28-yl 3-(acetyloxy)benzoate
[(5aR,5bR,11aR)-9-hydroxy-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]methyl 3-acetyloxybenzoate

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 656.6±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.6±3.0 kJ/mol
    Flash Point: 192.6±18.1 °C
    Index of Refraction: 1.538
    Molar Refractivity: 174.5±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 2
    ACD/LogP: 11.51
    ACD/LogD (pH 5.5): 9.98
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 6417909.00
    ACD/LogD (pH 7.4): 9.98
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 6417909.00
    Polar Surface Area: 73 Å2
    Polarizability: 69.2±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 557.5±3.0 cm3

    Click to predict properties on the Chemicalize site


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