ChemSpider 2D Image | Methyl (3beta)-3-hydroxy-27-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oate | C40H56O6

Methyl (3β)-3-hydroxy-27-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oate

  • Molecular FormulaC40H56O6
  • Average mass632.869 Da
  • Monoisotopic mass632.407715 Da
  • ChemSpider ID76792950

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β)-3-Hydroxy-27-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]oxy}oléan-12-én-28-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (3β)-3-hydroxy-27-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oate [ACD/IUPAC Name]
Methyl-(3β)-3-hydroxy-27-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oat [German] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-hydroxy-27-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, methyl ester, (3β)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 695.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.9±3.0 kJ/mol
Flash Point: 204.6±25.0 °C
Index of Refraction: 1.584
Molar Refractivity: 180.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 9.98
ACD/LogD (pH 5.5): 9.56
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 3796278.75
ACD/LogD (pH 7.4): 9.56
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 3777278.00
Polar Surface Area: 93 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 538.8±5.0 cm3

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