ChemSpider 2D Image | (3beta,5beta,8alpha,17alpha)-3,14-Dihydroxy-21,24-epoxy-19-norchola-20,22-dien-24-one | C23H32O4

(3β,5β,8α,17α)-3,14-Dihydroxy-21,24-epoxy-19-norchola-20,22-dien-24-one

  • Molecular FormulaC23H32O4
  • Average mass372.498 Da
  • Monoisotopic mass372.230072 Da
  • ChemSpider ID21374344

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3β,5β,8α,17α)-3,14-Dihydroxy-21,24-epoxy-19-norchola-20,22-dien-24-on [German] [ACD/IUPAC Name]
(3β,5β,8α,17α)-3,14-Dihydroxy-21,24-epoxy-19-norchola-20,22-dien-24-one [ACD/IUPAC Name]
(3β,5β,8α,17α)-3,14-Dihydroxy-21,24-époxy-19-norchola-20,22-dién-24-one [French] [ACD/IUPAC Name]
2H-Pyran-2-one, 5-[(3β,5β,8α,17α)-3,14-dihydroxyestran-17-yl]- [ACD/Index Name]
(3S,5R,8S,9R,10S,13R,14R,17S)-5-(3,14-Dihydroxy-13-methyl-hexadecahydro-cyclopenta[a]phenanthren-17-yl)-pyran-2-one
5-((3S,5R,8S,9R,10S,13R,14R,17S)-3,14-Dihydroxy-13-methylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2H-pyran-2-one
5-[(1S,3aR,3bS,5aR,7S,9aS,9bR,11aR)-3a,7-dihydroxy-11a-methyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2H-pyran-2-one
5-[(1S,3aR,3bS,5aR,7S,9aS,9bR,11aR)-3a,7-dihydroxy-11a-methyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pyran-2-one
Bufalin
MFCD00056525 [MDL number]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 559.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 96.8±6.0 kJ/mol
Flash Point: 193.3±23.6 °C
Index of Refraction: 1.597
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.33
ACD/KOC (pH 5.5): 700.84
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.33
ACD/KOC (pH 7.4): 700.84
Polar Surface Area: 67 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 300.3±3.0 cm3

Click to predict properties on the Chemicalize site


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