ChemSpider 2D Image | (3beta,5beta,9xi,20xi,22R)-3,14,22,25-Tetrahydroxycholest-7-en-6-one | C27H44O5

(3β,5β,9ξ,20ξ,22R)-3,14,22,25-Tetrahydroxycholest-7-en-6-one

  • Molecular FormulaC27H44O5
  • Average mass448.635 Da
  • Monoisotopic mass448.318878 Da
  • ChemSpider ID67160681
  • defined stereocentres - 7 of 9 defined stereocentres


More details:






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

(3β,5β,9ξ,20ξ,22R)-3,14,22,25-Tetrahydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(3β,5β,9ξ,20ξ,22R)-3,14,22,25-Tetrahydroxycholest-7-en-6-one [ACD/IUPAC Name]
(3β,5β,9ξ,20ξ,22R)-3,14,22,25-Tétrahydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 3,14,22,25-tetrahydroxy-, (3β,5β,9ξ,20ξ,22R)- [ACD/Index Name]
2-deoxy-ecdysone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 614.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.6±6.0 kJ/mol
Flash Point: 339.5±28.0 °C
Index of Refraction: 1.570
Molar Refractivity: 124.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.32
ACD/KOC (pH 5.5): 371.44
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.32
ACD/KOC (pH 7.4): 371.44
Polar Surface Area: 98 Å2
Polarizability: 49.4±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 380.3±5.0 cm3

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