ChemSpider 2D Image | (4beta,5beta,6beta,22R)-4,27-Dihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione | C29H42O7

(4β,5β,6β,22R)-4,27-Dihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione

  • Molecular FormulaC29H42O7
  • Average mass502.640 Da
  • Monoisotopic mass502.293060 Da
  • ChemSpider ID58802432

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(4β,5β,6β,22R)-4,27-Dihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-en-1,26-dion [German] [ACD/IUPAC Name]
(4β,5β,6β,22R)-4,27-Dihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione [ACD/IUPAC Name]
(4β,5β,6β,22R)-4,27-Dihydroxy-3-méthoxy-5,6:22,26-diépoxyergost-24-ène-1,26-dione [French] [ACD/IUPAC Name]
Ergost-24-ene-1,26-dione, 5,6:22,26-diepoxy-4,27-dihydroxy-3-methoxy-, (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]-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
2,3-Dihydro-3-methoxywithaferin A
21902-96-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 681.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.8 mmHg at 25°C
    Enthalpy of Vaporization: 114.4±6.0 kJ/mol
    Flash Point: 222.5±25.0 °C
    Index of Refraction: 1.580
    Molar Refractivity: 131.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 3.91
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 256.58
    ACD/KOC (pH 5.5): 1845.55
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 256.58
    ACD/KOC (pH 7.4): 1845.55
    Polar Surface Area: 106 Å2
    Polarizability: 52.3±0.5 10-24cm3
    Surface Tension: 53.3±5.0 dyne/cm
    Molar Volume: 396.4±5.0 cm3

    Click to predict properties on the Chemicalize site


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