ChemSpider 2D Image | 4β-Hydroxywithanolide E | C28H38O8

4β-Hydroxywithanolide E

  • Molecular FormulaC28H38O8
  • Average mass502.596 Da
  • Monoisotopic mass502.256653 Da
  • ChemSpider ID66285

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(4β,5β,6β,17α,22R)-4,14,17,20-Tetrahydroxy-5,6:22,26-diepoxyergosta-2,24-dien-1,26-dion [German] [ACD/IUPAC Name]
(4β,5β,6β,17α,22R)-4,14,17,20-Tetrahydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione [ACD/IUPAC Name]
(4β,5β,6β,17α,22R)-4,14,17,20-Tétrahydroxy-5,6:22,26-diépoxyergosta-2,24-diène-1,26-dione [French] [ACD/IUPAC Name]
4β-Hydroxywithanolide E
54334-04-2 [RN]
Ergosta-2,24-diene-1,26-dione, 5,6:22,26-diepoxy-4,14,17,20-tetrahydroxy-, (4β,5β,6β,17α,22R)- [ACD/Index Name]
(1S,2R,6S,7R,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
15-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-6,12,15-trihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
4SS-HYDROXYWITHANOLIDE E
4β-Hydroxywithanolide E
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCI60_001790 [DBID]
NSC 212509 [DBID]
NSC212509 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 728.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.4±6.0 kJ/mol
Flash Point: 242.1±26.4 °C
Index of Refraction: 1.631
Molar Refractivity: 128.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.47
ACD/KOC (pH 5.5): 101.72
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.47
ACD/KOC (pH 7.4): 101.72
Polar Surface Area: 137 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 360.9±5.0 cm3

Click to predict properties on the Chemicalize site


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