ChemSpider 2D Image | (3beta)-23-[(Cyclohexylcarbonyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid | C37H58O5

(3β)-23-[(Cyclohexylcarbonyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid

  • Molecular FormulaC37H58O5
  • Average mass582.853 Da
  • Monoisotopic mass582.428406 Da
  • ChemSpider ID128441572

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3β)-23-[(Cyclohexylcarbonyl)oxy]-3-hydroxylup-20(29)-en-28-oic acid [ACD/IUPAC Name]
(3β)-23-[(Cyclohexylcarbonyl)oxy]-3-hydroxylup-20(29)-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β)-23-[(cyclohexylcarbonyl)oxy]-3-hydroxylup-20(29)-én-28-oïque [French] [ACD/IUPAC Name]
Lup-20(29)-en-28-oic acid, 23-[(cyclohexylcarbonyl)oxy]-3-hydroxy-, (3β)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL4516934/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 656.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 110.6±6.0 kJ/mol
Flash Point: 195.0±18.1 °C
Index of Refraction: 1.537
Molar Refractivity: 165.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 10.19
ACD/LogD (pH 5.5): 7.94
ACD/BCF (pH 5.5): 375742.75
ACD/KOC (pH 5.5): 182589.00
ACD/LogD (pH 7.4): 6.14
ACD/BCF (pH 7.4): 5905.49
ACD/KOC (pH 7.4): 2869.72
Polar Surface Area: 84 Å2
Polarizability: 65.5±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 528.9±3.0 cm3

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