ChemSpider 2D Image | 2,3-dihydrowithaferin A | C28H40O6

2,3-dihydrowithaferin A

  • Molecular FormulaC28H40O6
  • Average mass472.614 Da
  • Monoisotopic mass472.282501 Da
  • ChemSpider ID28489429

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(4β,5β,6β,22R)-4,27-Dihydroxy-5,6:22,26-diepoxyergost-24-en-1,26-dion [German] [ACD/IUPAC Name]
(4β,5β,6β,22R)-4,27-Dihydroxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione [ACD/IUPAC Name]
(4β,5β,6β,22R)-4,27-Dihydroxy-5,6:22,26-diépoxyergost-24-ène-1,26-dione [French] [ACD/IUPAC Name]
2,3-dihydrowithaferin A
Ergost-24-ene-1,26-dione, 5,6:22,26-diepoxy-4,27-dihydroxy-, (4β,5β,6β,22R)- [ACD/Index Name]
(1S,2R,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
(22R)-4β,27-dihydroxy-5β,6β:22,26-diepoxyergost-24-ene-1,26-dione
5589-41-3 [RN]
Dihydrowithaferin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 667.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.2±6.0 kJ/mol
Flash Point: 220.7±25.0 °C
Index of Refraction: 1.587
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 281.46
ACD/KOC (pH 5.5): 1971.95
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 281.46
ACD/KOC (pH 7.4): 1971.95
Polar Surface Area: 96 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 53.9±5.0 dyne/cm
Molar Volume: 373.7±5.0 cm3

Click to predict properties on the Chemicalize site


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