ChemSpider 2D Image | (3beta)-3-Hydroxy-28-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}lup-20(29)-en-27-oic acid | C39H54O6

(3β)-3-Hydroxy-28-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}lup-20(29)-en-27-oic acid

  • Molecular FormulaC39H54O6
  • Average mass618.843 Da
  • Monoisotopic mass618.392029 Da
  • ChemSpider ID4943446

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β)-3-Hydroxy-28-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}lup-20(29)-en-27-oic acid [ACD/IUPAC Name]
(3β)-3-Hydroxy-28-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}lup-20(29)-en-27-säure [German] [ACD/IUPAC Name]
Acide (3β)-3-hydroxy-28-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]oxy}lup-20(29)-én-27-oïque [French] [ACD/IUPAC Name]
Lup-20(29)-en-27-oic acid, 3-hydroxy-28-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-, (3β)- [ACD/Index Name]
(1R,3aS,5aS,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid
3-Hydroxy-(28-4-coumaroyloxy)lup-20(29)-en-27-oic acid
85540-98-3 [RN]
HCOLA
Lup-20(29)-en-27-oic acid, 3-hydroxy-28-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (3β)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 720.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.5±3.0 kJ/mol
Flash Point: 216.2±26.4 °C
Index of Refraction: 1.577
Molar Refractivity: 176.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 9.31
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 57930.34
ACD/KOC (pH 5.5): 45177.83
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 908.32
ACD/KOC (pH 7.4): 708.37
Polar Surface Area: 104 Å2
Polarizability: 70.1±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 533.7±3.0 cm3

Click to predict properties on the Chemicalize site


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