ChemSpider 2D Image | (4beta,5beta,6beta,22R)-4,14,27-Trihydroxy-5,6:22,26-diepoxycholesta-2,24-diene-1,26-dione | C27H36O7

(4β,5β,6β,22R)-4,14,27-Trihydroxy-5,6:22,26-diepoxycholesta-2,24-diene-1,26-dione

  • Molecular FormulaC27H36O7
  • Average mass472.570 Da
  • Monoisotopic mass472.246094 Da
  • ChemSpider ID21468900

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(4β,5β,6β,22R)-4,14,27-Trihydroxy-5,6:22,26-diepoxycholesta-2,24-dien-1,26-dion [German] [ACD/IUPAC Name]
(4β,5β,6β,22R)-4,14,27-Trihydroxy-5,6:22,26-diepoxycholesta-2,24-diene-1,26-dione [ACD/IUPAC Name]
(4β,5β,6β,22R)-4,14,27-Trihydroxy-5,6:22,26-diépoxycholesta-2,24-diène-1,26-dione [French] [ACD/IUPAC Name]
Cholesta-2,24-diene-1,26-dione, 5,6:22,26-diepoxy-4,14,27-trihydroxy-, (4β,5β,6β,22R)- [ACD/Index Name]
5119-48-2 [RN]
Withaferin A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 710.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.7±6.0 kJ/mol
Flash Point: 239.2±26.4 °C
Index of Refraction: 1.622
Molar Refractivity: 122.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.40
ACD/KOC (pH 5.5): 210.95
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.40
ACD/KOC (pH 7.4): 210.95
Polar Surface Area: 117 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 348.1±5.0 cm3

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