ChemSpider 2D Image | (2alpha,3beta)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-2,19-dihydroxyurs-12-en-28-oic acid | C39H54O8

(2α,3β)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-2,19-dihydroxyurs-12-en-28-oic acid

  • Molecular FormulaC39H54O8
  • Average mass650.841 Da
  • Monoisotopic mass650.381897 Da
  • ChemSpider ID24693583

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(2α,3β)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-2,19-dihydroxyurs-12-en-28-oic acid [ACD/IUPAC Name]
(2α,3β)-3-{[(2E)-3-(3,4-Dihydroxyphenyl)-2-propenoyl]oxy}-2,19-dihydroxyurs-12-en-28-säure [German] [ACD/IUPAC Name]
144604-16-0 [RN]
Acide (2α,3β)-3-{[(2E)-3-(3,4-dihydroxyphényl)-2-propenoyl]oxy}-2,19-dihydroxyurs-12-én-28-oïque [French] [ACD/IUPAC Name]
Urs-12-en-28-oic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-2,19-dihydroxy-, (2α,3β)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL464486/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 774.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.3±3.0 kJ/mol
Flash Point: 234.0±26.4 °C
Index of Refraction: 1.618
Molar Refractivity: 178.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 7.74
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 25841.45
ACD/KOC (pH 5.5): 24496.38
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 402.24
ACD/KOC (pH 7.4): 381.30
Polar Surface Area: 145 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 509.2±5.0 cm3

Click to predict properties on the Chemicalize site


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