ChemSpider 2D Image | (2alpha,3beta,5xi,9xi)-2-Hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid | C39H54O6

(2α,3β,5ξ,9ξ)-2-Hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid

  • Molecular FormulaC39H54O6
  • Average mass618.843 Da
  • Monoisotopic mass618.392029 Da
  • ChemSpider ID57257100

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 11 defined stereocentres

More details:

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

(2α,3β,5ξ,9ξ)-2-Hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-oic acid [ACD/IUPAC Name]
(2α,3β,5ξ,9ξ)-2-Hydroxy-3-{[(2Z)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}urs-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (2α,3β,5ξ,9ξ)-2-hydroxy-3-{[(2Z)-3-(4-hydroxyphényl)-2-propenoyl]oxy}urs-12-én-28-oïque [French] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 2-hydroxy-3-[[(2Z)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (2α,3β,5ξ,9ξ)- [ACD/Index Name]
155800-17-2 [RN]
3-β-O-(cis-p-Coumaroyl)corosolic 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: 718.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.2±3.0 kJ/mol
Flash Point: 215.7±26.4 °C
Index of Refraction: 1.596
Molar Refractivity: 175.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 9.80
ACD/LogD (pH 5.5): 8.36
ACD/BCF (pH 5.5): 810990.31
ACD/KOC (pH 5.5): 326809.09
ACD/LogD (pH 7.4): 6.56
ACD/BCF (pH 7.4): 12716.21
ACD/KOC (pH 7.4): 5124.32
Polar Surface Area: 104 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 515.5±5.0 cm3

Click to predict properties on the Chemicalize site


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