ChemSpider 2D Image | (3alpha,5beta,8alpha,9beta,10alpha,13alpha)-9-Hydroxy-3-{[(2Z)-2-methyl-2-butenoyl]oxy}kaur-16-en-18-oic acid | C25H36O5

(3α,5β,8α,9β,10α,13α)-9-Hydroxy-3-{[(2Z)-2-methyl-2-butenoyl]oxy}kaur-16-en-18-oic acid

  • Molecular FormulaC25H36O5
  • Average mass416.550 Da
  • Monoisotopic mass416.256287 Da
  • ChemSpider ID33823551

  • 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)-9-Hydroxy-3-{[(2Z)-2-methyl-2-butenoyl]oxy}kaur-16-en-18-oic acid [ACD/IUPAC Name]
(3α,5β,8α,9β,10α,13α)-9-Hydroxy-3-{[(2Z)-2-methyl-2-butenoyl]oxy}kaur-16-en-18-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,8α,9β,10α,13α)-9-hydroxy-3-{[(2Z)-2-méthyl-2-butenoyl]oxy}kaur-16-én-18-oïque [French] [ACD/IUPAC Name]
(1S,4S,5S,6R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
[79406-11-4] [RN]
3 α-Angeloyloxypterokaurene L3
3α-angeloyloxypterokaurene l3
3α-Angeloyloxypterokaurene L3
79406-11-4 [RN]
MFCD26406055

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 94.6±6.0 kJ/mol
    Flash Point: 178.6±23.6 °C
    Index of Refraction: 1.565
    Molar Refractivity: 113.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.54
    ACD/LogD (pH 5.5): 3.93
    ACD/BCF (pH 5.5): 251.51
    ACD/KOC (pH 5.5): 691.56
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 4.60
    ACD/KOC (pH 7.4): 12.65
    Polar Surface Area: 84 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 49.3±5.0 dyne/cm
    Molar Volume: 349.6±5.0 cm3

    Click to predict properties on the Chemicalize site


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