ChemSpider 2D Image | (2beta,3beta,5beta,14xi,22R)-2,3,14,20,22-Pentahydroxycholest-7-en-6-one | C27H44O6

(2β,3β,5β,14ξ,22R)-2,3,14,20,22-Pentahydroxycholest-7-en-6-one

  • Molecular FormulaC27H44O6
  • Average mass464.635 Da
  • Monoisotopic mass464.313782 Da
  • ChemSpider ID76043468

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2β,3β,5β,14ξ,22R)-2,3,14,20,22-Pentahydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β,14ξ,22R)-2,3,14,20,22-Pentahydroxycholest-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β,14ξ,22R)-2,3,14,20,22-Pentahydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 2,3,14,20,22-pentahydroxy-, (2β,3β,5β,14ξ,22R)- [ACD/Index Name]
(1S,5aR,7R,8S,9aR,9bR,11aR)-1-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-5-one
(1S,5aR,7R,8S,9aR,9bR,11aR)-1-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3a,7,8-trihydroxy-9a,11a-dimethyl-1H,2H,3H,5aH,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-5-one
13408-56-5 [RN]
ponasterone A

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

Density: 1.2±0.1 g/cm3
Boiling Point: 640.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.3±6.0 kJ/mol
Flash Point: 355.2±28.0 °C
Index of Refraction: 1.582
Molar Refractivity: 126.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 19.83
ACD/KOC (pH 5.5): 295.29
ACD/LogD (pH 7.4): 2.01
ACD/BCF (pH 7.4): 19.83
ACD/KOC (pH 7.4): 295.29
Polar Surface Area: 118 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 378.2±5.0 cm3

Click to predict properties on the Chemicalize site


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