ChemSpider 2D Image | (5xi,9xi,18xi)-3-{[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oic acid | C40H56O6

(5ξ,9ξ,18ξ)-3-{[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oic acid

  • Molecular FormulaC40H56O6
  • Average mass632.869 Da
  • Monoisotopic mass632.407715 Da
  • ChemSpider ID9105477
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 8 defined stereocentres


More details:






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

(5ξ,9ξ,18ξ)-3-{[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}olean-12-en-28-oic acid [ACD/IUPAC Name]
(5ξ,9ξ,18ξ)-3-{[(2E)-3-(4-Hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (5ξ,9ξ,18ξ)-3-{[(2E)-3-(4-hydroxy-3-méthoxyphényl)-2-propenoyl]oxy}oléan-12-én-28-oïque [French] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (5ξ,9ξ,18ξ)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 706.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.5±3.0 kJ/mol
Flash Point: 208.7±26.4 °C
Index of Refraction: 1.585
Molar Refractivity: 180.3±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 11.18
ACD/LogD (pH 5.5): 9.49
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1314963.38
ACD/LogD (pH 7.4): 7.69
ACD/BCF (pH 7.4): 90561.09
ACD/KOC (pH 7.4): 20599.50
Polar Surface Area: 93 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 538.3±5.0 cm3

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