ChemSpider 2D Image | Benzyl (19xi)-3-oxolup-20(29)-en-28-oate | C37H52O3

Benzyl (19ξ)-3-oxolup-20(29)-en-28-oate

  • Molecular FormulaC37H52O3
  • Average mass544.807 Da
  • Monoisotopic mass544.391663 Da
  • ChemSpider ID58805670

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(19ξ)-3-Oxolup-20(29)-én-28-oate de benzyle [French] [ACD/IUPAC Name]
Benzyl (19ξ)-3-oxolup-20(29)-en-28-oate [ACD/IUPAC Name]
Benzyl-(19ξ)-3-oxolup-20(29)-en-28-oat [German] [ACD/IUPAC Name]
Lup-20(29)-en-28-oic acid, 3-oxo-, phenylmethyl ester, (19ξ)- [ACD/Index Name]
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-benzyl 5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
203576-71-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 599.8±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 246.1±25.4 °C
Index of Refraction: 1.539
Molar Refractivity: 161.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 10.58
ACD/LogD (pH 5.5): 9.69
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4475408.00
ACD/LogD (pH 7.4): 9.69
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4475408.00
Polar Surface Area: 43 Å2
Polarizability: 63.8±0.5 10-24cm3
Surface Tension: 39.0±3.0 dyne/cm
Molar Volume: 514.4±3.0 cm3

Click to predict properties on the Chemicalize site


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