ChemSpider 2D Image | (2beta,3beta,5beta)-2,3,14,22,25-Pentahydroxycholest-7-en-6-one | C27H44O6

(2β,3β,5β)-2,3,14,22,25-Pentahydroxycholest-7-en-6-one

  • Molecular FormulaC27H44O6
  • Average mass464.635 Da
  • Monoisotopic mass464.313782 Da
  • ChemSpider ID19917872

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(2β,3β,5β)-2,3,14,22,25-Pentahydroxycholest-7-en-6-on [German] [ACD/IUPAC Name]
(2β,3β,5β)-2,3,14,22,25-Pentahydroxycholest-7-en-6-one [ACD/IUPAC Name]
(2β,3β,5β)-2,3,14,22,25-Pentahydroxycholest-7-én-6-one [French] [ACD/IUPAC Name]
Cholest-7-en-6-one, 2,3,14,22,25-pentahydroxy-, (2β,3β,5β)- [ACD/Index Name]
(2S,3R,5R,9R,10R,13R,14S,17R)-17-((2S)-3,6-dihydroxy-6-methylheptan-2-yl)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,10,11,12,13,14,15,16,17-tetradecahydro-6H-cyclopenta[a]phenanthren-6-one
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S)-3,6-dihydroxy-6-methylheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
[3604-87-3] [RN]
3604-87-3 [RN]
7338-90-1 [RN]
Ecdysone [Wiki]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 632.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.1±6.0 kJ/mol
Flash Point: 350.0±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: 0.87
ACD/LogD (pH 5.5): 1.40
ACD/BCF (pH 5.5): 6.88
ACD/KOC (pH 5.5): 138.44
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 6.88
ACD/KOC (pH 7.4): 138.44
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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