ChemSpider 2D Image | (8xi,9xi,12alpha,14xi,17alpha,22S)-12,17-Dihydroxy-12,22:22,26-diepoxyergosta-2,5,24-triene-1,26-dione | C28H36O6

(8ξ,9ξ,12α,14ξ,17α,22S)-12,17-Dihydroxy-12,22:22,26-diepoxyergosta-2,5,24-triene-1,26-dione

  • Molecular FormulaC28H36O6
  • Average mass468.582 Da
  • Monoisotopic mass468.251190 Da
  • ChemSpider ID28284475

  • defined stereocentres - 6 of 9 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(8ξ,9ξ,12α,14ξ,17α,22S)-12,17-Dihydroxy-12,22:22,26-diepoxyergosta-2,5,24-trien-1,26-dion [German] [ACD/IUPAC Name]
(8ξ,9ξ,12α,14ξ,17α,22S)-12,17-Dihydroxy-12,22:22,26-diepoxyergosta-2,5,24-triene-1,26-dione [ACD/IUPAC Name]
(8ξ,9ξ,12α,14ξ,17α,22S)-12,17-Dihydroxy-12,22:22,26-diépoxyergosta-2,5,24-triène-1,26-dione [French] [ACD/IUPAC Name]
Ergosta-2,5,24-triene-1,26-dione, 12,22:22,26-diepoxy-12,17-dihydroxy-, (8ξ,9ξ,12α,14ξ,17α,22S)- [ACD/Index Name]
jaborosalactone 43

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

Density: 1.3±0.1 g/cm3
Boiling Point: 678.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.8 mmHg at 25°C
Enthalpy of Vaporization: 114.0±6.0 kJ/mol
Flash Point: 226.8±25.0 °C
Index of Refraction: 1.615
Molar Refractivity: 125.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 283.83
ACD/KOC (pH 5.5): 1983.81
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 283.82
ACD/KOC (pH 7.4): 1983.77
Polar Surface Area: 93 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 358.6±5.0 cm3

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