ChemSpider 2D Image | 3beta-O-trans-caffeoylbetulinic acid | C39H54O6

3β-O-trans-caffeoylbetulinic acid

  • Molecular FormulaC39H54O6
  • Average mass618.843 Da
  • Monoisotopic mass618.392029 Da
  • ChemSpider ID4943975

  • 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-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}lup-20(29)-en-28-oic acid [ACD/IUPAC Name]
(3β)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}lup-20(29)-en-28-säure [German] [ACD/IUPAC Name]
3β-O-trans-caffeoylbetulinic acid
Acide (3β)-3-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}lup-20(29)-én-28-oïque [French] [ACD/IUPAC Name]
Lup-20(29)-en-28-oic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (3β)- [ACD/Index Name]
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-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]chrysene-3a-carboxylic acid
80832-44-6 [RN]
Lup-20(29)-en-28-oic acid, 3-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (3β(E))-
Pyracrenic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 712.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.3±3.0 kJ/mol
Flash Point: 213.2±26.4 °C
Index of Refraction: 1.594
Molar Refractivity: 175.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 10.85
ACD/LogD (pH 5.5): 8.90
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 606372.69
ACD/LogD (pH 7.4): 7.08
ACD/BCF (pH 7.4): 30985.97
ACD/KOC (pH 7.4): 9359.08
Polar Surface Area: 104 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 516.4±5.0 cm3

Click to predict properties on the Chemicalize site


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