ChemSpider 2D Image | (5beta,6beta,10alpha,13xi,14xi,17xi,20xi,22E,24xi)-3,14-Dihydroxy-5,6-epoxyergosta-8,22-dien-7-one | C28H42O4

(5β,6β,10α,13ξ,14ξ,17ξ,20ξ,22E,24ξ)-3,14-Dihydroxy-5,6-epoxyergosta-8,22-dien-7-one

  • Molecular FormulaC28H42O4
  • Average mass442.631 Da
  • Monoisotopic mass442.308319 Da
  • ChemSpider ID78443751

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 9 defined stereocentres

More details:

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

(5β,6β,10α,13ξ,14ξ,17ξ,20ξ,22E,24ξ)-3,14-Dihydroxy-5,6-epoxyergosta-8,22-dien-7-on [German] [ACD/IUPAC Name]
(5β,6β,10α,13ξ,14ξ,17ξ,20ξ,22E,24ξ)-3,14-Dihydroxy-5,6-epoxyergosta-8,22-dien-7-one [ACD/IUPAC Name]
(5β,6β,10α,13ξ,14ξ,17ξ,20ξ,22E,24ξ)-3,14-Dihydroxy-5,6-époxyergosta-8,22-dién-7-one [French] [ACD/IUPAC Name]
Ergosta-8,22-dien-7-one, 5,6-epoxy-3,14-dihydroxy-, (5β,6β,10α,13ξ,14ξ,17ξ,20ξ,22E,24ξ)- [ACD/Index Name]
Gargalol C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.1±6.0 kJ/mol
Flash Point: 188.4±23.6 °C
Index of Refraction: 1.571
Molar Refractivity: 125.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4058.82
ACD/KOC (pH 5.5): 13319.46
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 4058.82
ACD/KOC (pH 7.4): 13319.43
Polar Surface Area: 70 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 47.7±5.0 dyne/cm
Molar Volume: 382.3±5.0 cm3

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