ChemSpider 2D Image | (3beta,5alpha,9xi,22E)-3,5,9-Trihydroxyergosta-7,22-dien-6-one | C28H44O4

(3β,5α,9ξ,22E)-3,5,9-Trihydroxyergosta-7,22-dien-6-one

  • Molecular FormulaC28H44O4
  • Average mass444.647 Da
  • Monoisotopic mass444.323975 Da
  • ChemSpider ID60600598
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(3β,5α,9ξ,22E)-3,5,9-Trihydroxyergosta-7,22-dien-6-on [German] [ACD/IUPAC Name]
(3β,5α,9ξ,22E)-3,5,9-Trihydroxyergosta-7,22-dien-6-one [ACD/IUPAC Name]
(3β,5α,9ξ,22E)-3,5,9-Trihydroxyergosta-7,22-dién-6-one [French] [ACD/IUPAC Name]
Ergosta-7,22-dien-6-one, 3,5,9-trihydroxy-, (3β,5α,9ξ,22E)- [ACD/Index Name]
88191-14-4 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 581.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 99.8±6.0 kJ/mol
Flash Point: 319.4±26.6 °C
Index of Refraction: 1.564
Molar Refractivity: 127.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2665.65
ACD/KOC (pH 5.5): 9857.92
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2665.58
ACD/KOC (pH 7.4): 9857.67
Polar Surface Area: 78 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 392.5±5.0 cm3

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