ChemSpider 2D Image | withalongolide B | C28H38O6

withalongolide B

  • Molecular FormulaC28H38O6
  • Average mass470.598 Da
  • Monoisotopic mass470.266846 Da
  • ChemSpider ID28489659

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(4β,5β,6β,22R)-4,19-Dihydroxy-5,6:22,26-diepoxyergosta-2,24-dien-1,26-dion [German] [ACD/IUPAC Name]
(4β,5β,6β,22R)-4,19-Dihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione [ACD/IUPAC Name]
(4β,5β,6β,22R)-4,19-Dihydroxy-5,6:22,26-diépoxyergosta-2,24-diène-1,26-dione [French] [ACD/IUPAC Name]
1350448-43-9 [RN]
Ergosta-2,24-diene-1,26-dione, 5,6:22,26-diepoxy-4,19-dihydroxy-, (4β,5β,6β,22R)- [ACD/Index Name]
withalongolide B
19-hydroxy-Withaferin A
27-deoxy-19-hydroxywithaferin A
5β,6β:22R,26-diepoxyergosta-27-acetoxy-4β,19-dihydroxy-2,24-diene-1,26-dione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 675.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.5±6.0 kJ/mol
Flash Point: 224.9±25.0 °C
Index of Refraction: 1.599
Molar Refractivity: 125.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.98
ACD/KOC (pH 5.5): 1448.92
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.98
ACD/KOC (pH 7.4): 1448.92
Polar Surface Area: 96 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 367.0±5.0 cm3

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