ChemSpider 2D Image | (2alpha,3beta)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid | C37H52O7

(2α,3β)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid

  • Molecular FormulaC37H52O7
  • Average mass608.805 Da
  • Monoisotopic mass608.371277 Da
  • ChemSpider ID76781939
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(2α,3β)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid [ACD/IUPAC Name]
(2α,3β)-2-[(3,4-Dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-en-28-säure [German] [ACD/IUPAC Name]
182682-95-7 [RN]
Acide (2α,3β)-2-[(3,4-dihydroxybenzoyl)oxy]-3-hydroxylup-20(29)-én-28-oïque [French] [ACD/IUPAC Name]
Lup-20(29)-en-28-oic acid, 2-[(3,4-dihydroxybenzoyl)oxy]-3-hydroxy-, (2α,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: 728.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.6±3.0 kJ/mol
Flash Point: 222.0±26.4 °C
Index of Refraction: 1.602
Molar Refractivity: 167.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 9.78
ACD/LogD (pH 5.5): 7.82
ACD/BCF (pH 5.5): 304810.41
ACD/KOC (pH 5.5): 155944.58
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 3817.99
ACD/KOC (pH 7.4): 1953.33
Polar Surface Area: 124 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 488.8±5.0 cm3

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