ChemSpider 2D Image | 3-O-trans-p-Coumaroyltormentic acid | C39H54O7

3-O-trans-p-Coumaroyltormentic acid

  • Molecular FormulaC39H54O7
  • Average mass634.842 Da
  • Monoisotopic mass634.386963 Da
  • ChemSpider ID10283587

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2α,3β)-2,19-Dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid [ACD/IUPAC Name]
(2α,3β)-2,19-Dihydroxy-3-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-säure [German] [ACD/IUPAC Name]
3-O-trans-p-Coumaroyltormentic acid
Acide (2α,3β)-2,19-dihydroxy-3-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]oxy}urs-12-én-28-oïque [French] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 2,19-dihydroxy-3-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (2α,3β)- [ACD/Index Name]
(1R,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,11-dihydroxy-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
[121064-78-6] [RN]
121064-78-6 [RN]
3-o-p-coumaroyltormentic acid
MFCD28100311

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 745.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 114.1±3.0 kJ/mol
    Flash Point: 224.5±26.4 °C
    Index of Refraction: 1.607
    Molar Refractivity: 177.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 8.19
    ACD/LogD (pH 5.5): 6.95
    ACD/BCF (pH 5.5): 61122.82
    ACD/KOC (pH 5.5): 45372.54
    ACD/LogD (pH 7.4): 5.14
    ACD/BCF (pH 7.4): 963.93
    ACD/KOC (pH 7.4): 715.54
    Polar Surface Area: 124 Å2
    Polarizability: 70.2±0.5 10-24cm3
    Surface Tension: 57.7±5.0 dyne/cm
    Molar Volume: 512.4±5.0 cm3

    Click to predict properties on the Chemicalize site


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