ChemSpider 2D Image | (3beta)-23-Hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oic acid | C39H54O6

(3β)-23-Hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oic acid

  • Molecular FormulaC39H54O6
  • Average mass618.843 Da
  • Monoisotopic mass618.392029 Da
  • ChemSpider ID10229182
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(3β)-23-Hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(3β)-23-Hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β)-23-hydroxy-3-{[(2Z)-3-(4-hydroxyphényl)-2-propenoyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 23-hydroxy-3-[[(2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (3β)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 719.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.4±3.0 kJ/mol
Flash Point: 216.0±26.4 °C
Index of Refraction: 1.598
Molar Refractivity: 175.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 9.71
ACD/LogD (pH 5.5): 8.30
ACD/BCF (pH 5.5): 717354.56
ACD/KOC (pH 5.5): 294504.16
ACD/LogD (pH 7.4): 6.49
ACD/BCF (pH 7.4): 11228.20
ACD/KOC (pH 7.4): 4609.65
Polar Surface Area: 104 Å2
Polarizability: 69.6±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 514.1±5.0 cm3

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