ChemSpider 2D Image | withalongolide E | C29H42O8

withalongolide E

  • Molecular FormulaC29H42O8
  • Average mass518.639 Da
  • Monoisotopic mass518.287964 Da
  • ChemSpider ID28489166

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3β,4β,5β,6β,11β,22R)-4,11,27-Trihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-en-1,26-dion [German] [ACD/IUPAC Name]
(3β,4β,5β,6β,11β,22R)-4,11,27-Trihydroxy-3-methoxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione [ACD/IUPAC Name]
(3β,4β,5β,6β,11β,22R)-4,11,27-Trihydroxy-3-méthoxy-5,6:22,26-diépoxyergost-24-ène-1,26-dione [French] [ACD/IUPAC Name]
1350448-46-2 [RN]
Ergost-24-ene-1,26-dione, 5,6:22,26-diepoxy-4,11,27-trihydroxy-3-methoxy-, (3β,4β,5β,6β,11β,22R)- [ACD/Index Name]
withalongolide E
  • Miscellaneous

    • Chemical Class:

      A withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 11 and 27, a methoxy group at position 3 and oxo groups at positions 1 and 26. It has been isolated f rom the aerial parts of <ital>Physalis longifolia</ital>. ChEBI CHEBI:69110
      A withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 11 and 27, a methoxy group at position 3 and oxo groups at positions 1 and 26. It has been isolated f rom the aerial parts of Physalis longifolia. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69110, CHEBI:69110

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

Density: 1.3±0.1 g/cm3
Boiling Point: 717.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.2 mmHg at 25°C
Enthalpy of Vaporization: 119.8±6.0 kJ/mol
Flash Point: 234.7±26.4 °C
Index of Refraction: 1.592
Molar Refractivity: 133.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.13
ACD/KOC (pH 5.5): 379.25
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.13
ACD/KOC (pH 7.4): 379.25
Polar Surface Area: 126 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 57.6±5.0 dyne/cm
Molar Volume: 394.2±5.0 cm3

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