ChemSpider 2D Image | 2-Cyanobenzyl (3beta)-3-hydroxy-11-oxoolean-12-en-30-oate | C38H51NO4

2-Cyanobenzyl (3β)-3-hydroxy-11-oxoolean-12-en-30-oate

  • Molecular FormulaC38H51NO4
  • Average mass585.816 Da
  • Monoisotopic mass585.381836 Da
  • ChemSpider ID28524814

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3β)-3-Hydroxy-11-oxooléan-12-én-30-oate de 2-cyanobenzyle [French] [ACD/IUPAC Name]
2-Cyanbenzyl-(3β)-3-hydroxy-11-oxoolean-12-en-30-oat [German] [ACD/IUPAC Name]
2-Cyanobenzyl (3β)-3-hydroxy-11-oxoolean-12-en-30-oate [ACD/IUPAC Name]
Olean-12-en-30-oic acid, 3-hydroxy-11-oxo-, (2-cyanophenyl)methyl ester, (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: 670.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 359.3±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 167.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 8.19
ACD/LogD (pH 5.5): 8.03
ACD/BCF (pH 5.5): 744378.38
ACD/KOC (pH 5.5): 555392.25
ACD/LogD (pH 7.4): 8.03
ACD/BCF (pH 7.4): 744378.38
ACD/KOC (pH 7.4): 555392.25
Polar Surface Area: 87 Å2
Polarizability: 66.5±0.5 10-24cm3
Surface Tension: 51.1±5.0 dyne/cm
Molar Volume: 503.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement