ChemSpider 2D Image | (3beta)-3-Hydroxy-27-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid | C39H54O6

(3β)-3-Hydroxy-27-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid

  • Molecular FormulaC39H54O6
  • Average mass618.843 Da
  • Monoisotopic mass618.392029 Da
  • ChemSpider ID10235726

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β)-3-Hydroxy-27-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-Hydroxy-27-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β)-3-hydroxy-27-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]oxy}urs-12-én-28-oïque [French] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 3-hydroxy-27-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (3β)- [ACD/Index Name]
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
(3β)-3-hydroxy-27-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}urs-12-en-28-oic acid
27-CAUA
27-p-Coumaroyloxyursolic acid
27-trans-p-coumaroyloxyursolic acid
73584-67-5 [RN]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 726.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 111.4±3.0 kJ/mol
    Flash Point: 218.6±26.4 °C
    Index of Refraction: 1.597
    Molar Refractivity: 175.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 2
    ACD/LogP: 9.47
    ACD/LogD (pH 5.5): 8.02
    ACD/BCF (pH 5.5): 416856.47
    ACD/KOC (pH 5.5): 189017.97
    ACD/LogD (pH 7.4): 6.21
    ACD/BCF (pH 7.4): 6523.81
    ACD/KOC (pH 7.4): 2958.13
    Polar Surface Area: 104 Å2
    Polarizability: 69.5±0.5 10-24cm3
    Surface Tension: 54.5±5.0 dyne/cm
    Molar Volume: 514.9±5.0 cm3

    Click to predict properties on the Chemicalize site


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