ChemSpider 2D Image | (3alpha,5beta,8alpha,9beta,10alpha,13alpha)-3-{[(2E)-3-Phenyl-2-propenoyl]oxy}kaur-16-en-18-oic acid | C29H36O4

(3α,5β,8α,9β,10α,13α)-3-{[(2E)-3-Phenyl-2-propenoyl]oxy}kaur-16-en-18-oic acid

  • Molecular FormulaC29H36O4
  • Average mass448.594 Da
  • Monoisotopic mass448.261353 Da
  • ChemSpider ID33823766

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3α,5β,8α,9β,10α,13α)-3-{[(2E)-3-Phenyl-2-propenoyl]oxy}kaur-16-en-18-oic acid [ACD/IUPAC Name]
(3α,5β,8α,9β,10α,13α)-3-{[(2E)-3-Phenyl-2-propenoyl]oxy}kaur-16-en-18-säure [German] [ACD/IUPAC Name]
79406-10-3 [RN]
Acide (3α,5β,8α,9β,10α,13α)-3-{[(2E)-3-phényl-2-propenoyl]oxy}kaur-16-én-18-oïque [French] [ACD/IUPAC Name]
(1S,4S,5S,6R,9S,10R,13R)-5,9-dimethyl-14-methylidene-6-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
[79406-10-3] [RN]
ent-3β-Cinnamoyloxykaur-16-en-19-oic acid
MFCD28016483

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 587.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 190.6±23.6 °C
    Index of Refraction: 1.590
    Molar Refractivity: 128.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 7.69
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 8445.90
    ACD/KOC (pH 5.5): 9319.23
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 144.22
    ACD/KOC (pH 7.4): 159.13
    Polar Surface Area: 64 Å2
    Polarizability: 50.7±0.5 10-24cm3
    Surface Tension: 50.2±5.0 dyne/cm
    Molar Volume: 379.0±5.0 cm3

    Click to predict properties on the Chemicalize site


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