ChemSpider 2D Image | Benzyl (5xi,9xi)-3-oxoolean-12-en-28-oate | C37H52O3

Benzyl (5ξ,9ξ)-3-oxoolean-12-en-28-oate

  • Molecular FormulaC37H52O3
  • Average mass544.807 Da
  • Monoisotopic mass544.391663 Da
  • ChemSpider ID23271451

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

(5ξ,9ξ)-3-Oxooléan-12-én-28-oate de benzyle [French] [ACD/IUPAC Name]
Benzyl (5ξ,9ξ)-3-oxoolean-12-en-28-oate [ACD/IUPAC Name]
Benzyl-(5ξ,9ξ)-3-oxoolean-12-en-28-oat [German] [ACD/IUPAC Name]
Olean-12-en-28-oic acid, 3-oxo-, phenylmethyl ester, (5ξ,9ξ)- [ACD/Index Name]
(4aS,6aS,6bR,12aR,14bS)-benzyl 2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
CHEMBL210763

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

Density: 1.1±0.1 g/cm3
Boiling Point: 602.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.6±3.0 kJ/mol
Flash Point: 247.2±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 161.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 10.69
ACD/LogD (pH 5.5): 10.20
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 8454005.00
ACD/LogD (pH 7.4): 10.20
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 8454005.00
Polar Surface Area: 43 Å2
Polarizability: 64.1±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 496.9±5.0 cm3

Click to predict properties on the Chemicalize site


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