ChemSpider 2D Image | (9xi,17xi,22S)-14,17,20-Trihydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dione | C28H38O6

(9ξ,17ξ,22S)-14,17,20-Trihydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dione

  • Molecular FormulaC28H38O6
  • Average mass470.598 Da
  • Monoisotopic mass470.266846 Da
  • ChemSpider ID22943310

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(9ξ,17ξ,22S)-14,17,20-Trihydroxy-22,26-epoxyergosta-2,5,24-trien-1,26-dion [German] [ACD/IUPAC Name]
(9ξ,17ξ,22S)-14,17,20-Trihydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dione [ACD/IUPAC Name]
(9ξ,17ξ,22S)-14,17,20-Trihydroxy-22,26-époxyergosta-2,5,24-triène-1,26-dione [French] [ACD/IUPAC Name]
Ergosta-2,5,24-triene-1,26-dione, 22,26-epoxy-14,17,20-trihydroxy-, (9ξ,17ξ,22S)- [ACD/Index Name]
(2S)-2-[(1S)-1-[(8R,10R,13S,14R)-14,17-dihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
Compound NP-002271

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

Density: 1.3±0.1 g/cm3
Boiling Point: 666.7±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: 220.1±25.0 °C
Index of Refraction: 1.607
Molar Refractivity: 127.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.97
ACD/KOC (pH 5.5): 1115.43
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.97
ACD/KOC (pH 7.4): 1115.43
Polar Surface Area: 104 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 57.4±5.0 dyne/cm
Molar Volume: 368.1±5.0 cm3

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