ChemSpider 2D Image | (5beta,6alpha,8xi,9xi,12alpha,14xi,17alpha,22S,23R)-6-Chloro-5,12,17-trihydroxy-12,22:23,26-diepoxyergosta-2,24-diene-1,26-dione | C28H37ClO7

(5β,6α,8ξ,9ξ,12α,14ξ,17α,22S,23R)-6-Chloro-5,12,17-trihydroxy-12,22:23,26-diepoxyergosta-2,24-diene-1,26-dione

  • Molecular FormulaC28H37ClO7
  • Average mass521.042 Da
  • Monoisotopic mass520.222778 Da
  • ChemSpider ID9888077

  • defined stereocentres - 9 of 12 defined stereocentres

More details:

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

(5β,6α,8ξ,9ξ,12α,14ξ,17α,22S,23R)-6-Chlor-5,12,17-trihydroxy-12,22:23,26-diepoxyergosta-2,24-dien-1,26-dion [German] [ACD/IUPAC Name]
(5β,6α,8ξ,9ξ,12α,14ξ,17α,22S,23R)-6-Chloro-5,12,17-trihydroxy-12,22:23,26-diepoxyergosta-2,24-diene-1,26-dione [ACD/IUPAC Name]
(5β,6α,8ξ,9ξ,12α,14ξ,17α,22S,23R)-6-Chloro-5,12,17-trihydroxy-12,22:23,26-diépoxyergosta-2,24-diène-1,26-dione [French] [ACD/IUPAC Name]
Ergosta-2,24-diene-1,26-dione, 6-chloro-12,22:23,26-diepoxy-5,12,17-trihydroxy-, (5β,6α,8ξ,9ξ,12α,14ξ,17α,22S,23R)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 717.3±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: 387.6±32.9 °C
Index of Refraction: 1.619
Molar Refractivity: 131.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.76
ACD/BCF (pH 5.5): 12.84
ACD/KOC (pH 5.5): 216.37
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 12.84
ACD/KOC (pH 7.4): 216.36
Polar Surface Area: 113 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 375.7±5.0 cm3

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