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

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

  • Molecular FormulaC28H37ClO7
  • Average mass521.042 Da
  • Monoisotopic mass520.222778 Da
  • ChemSpider ID17613811
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 719.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.0±6.0 kJ/mol
Flash Point: 388.8±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: 1.42
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 14.08
ACD/KOC (pH 5.5): 231.11
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 14.08
ACD/KOC (pH 7.4): 231.10
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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