ChemSpider 2D Image | MFCD03788778 | C28H38O6

MFCD03788778

  • Molecular FormulaC28H38O6
  • Average mass470.598 Da
  • Monoisotopic mass470.266846 Da
  • ChemSpider ID21468873

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(5α,6α,7α,22R)-5,27-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-dien-1,26-dion [German] [ACD/IUPAC Name]
(5α,6α,7α,22R)-5,27-Dihydroxy-6,7:22,26-diepoxyergosta-2,24-diene-1,26-dione [ACD/IUPAC Name]
(5α,6α,7α,22R)-5,27-Dihydroxy-6,7:22,26-diépoxyergosta-2,24-diène-1,26-dione [French] [ACD/IUPAC Name]
(5α,6α,7α,22R)-6,7-Epoxy-5,22,27-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid δ-lactone
12-Deoxywithastramonolide
27-Hydroxywithanolide B
60124-17-6 [RN]
Ergosta-2,24-diene-1,26-dione, 6,7:22,26-diepoxy-5,27-dihydroxy-, (5α,6α,7α,22R)- [ACD/Index Name]
MFCD03788778
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 668.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.6 mmHg at 25°C
    Enthalpy of Vaporization: 112.4±6.0 kJ/mol
    Flash Point: 222.0±25.0 °C
    Index of Refraction: 1.581
    Molar Refractivity: 125.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.87
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 219.22
    ACD/KOC (pH 5.5): 1648.94
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 219.22
    ACD/KOC (pH 7.4): 1648.94
    Polar Surface Area: 96 Å2
    Polarizability: 49.6±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 375.5±3.0 cm3

    Click to predict properties on the Chemicalize site


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