ChemSpider 2D Image | Calotropagenin | C23H32O6

Calotropagenin

  • Molecular FormulaC23H32O6
  • Average mass404.497 Da
  • Monoisotopic mass404.219879 Da
  • ChemSpider ID24706998

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

2,3,14-Trihydroxy-19-oxocard-20(22)-enolid [German] [ACD/IUPAC Name]
2,3,14-Trihydroxy-19-oxocard-20(22)-enolide [ACD/IUPAC Name]
2,3,14-Trihydroxy-19-oxocard-20(22)-énolide [French] [ACD/IUPAC Name]
24211-64-1 [RN]
Calotropagenin
Card-20(22)-enolide, 2,3,14-trihydroxy-19-oxo- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL495033/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 606.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.3±6.0 kJ/mol
Flash Point: 209.2±25.0 °C
Index of Refraction: 1.660
Molar Refractivity: 106.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.28
ACD/KOC (pH 5.5): 62.74
ACD/LogD (pH 7.4): 0.77
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 62.74
Polar Surface Area: 104 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 76.2±3.0 dyne/cm
Molar Volume: 287.6±3.0 cm3

Click to predict properties on the Chemicalize site


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