ChemSpider 2D Image | (2beta,3beta,5beta,14xi,22R)-2,3,14,25-Tetrahydroxy-6-oxocholest-7-en-22-yl dihydrogen phosphate | C27H45O9P

(2β,3β,5β,14ξ,22R)-2,3,14,25-Tetrahydroxy-6-oxocholest-7-en-22-yl dihydrogen phosphate

  • Molecular FormulaC27H45O9P
  • Average mass544.615 Da
  • Monoisotopic mass544.280090 Da
  • ChemSpider ID118039

  • 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)-2,3,14,25-Tetrahydroxy-6-oxocholest-7-en-22-yl dihydrogen phosphate [ACD/IUPAC Name]
(2β,3β,5β,14ξ,22R)-2,3,14,25-Tetrahydroxy-6-oxocholest-7-en-22-yldihydrogenphosphat [German] [ACD/IUPAC Name]
Cholest-7-en-6-one, 2,3,14,25-tetrahydroxy-22-(phosphonooxy)-, (2β,3β,5β,14ξ,22R)- [ACD/Index Name]
Dihydrogénophosphate de (2β,3β,5β,14ξ,22R)-2,3,14,25-tétrahydroxy-6-oxocholest-7-én-22-yle [French] [ACD/IUPAC Name]
(2S,3R)-6-HYDROXY-6-METHYL-2-[(2S,3R,5R,9R,10R,13R,17R)-2,3,14-TRIHYD ROXY-10,13-DIMETHYL-6-OXO-2,3,4,5,9,11,12,15,16,17-DECAHYDRO-1H-CYCLOP ENTA[A]PHENANTHREN-17-YL]HEPTAN-3-YL]OXYPHOSPHONIC ACID
82183-62-8 [RN]
Cholest-7-en-6-one, 2,3,14,25-tetrahydroxy-22-(phosphonooxy)-, (2β,3β,5β,22R)-
Ecdysone-22-phosphate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 728.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.4±6.0 kJ/mol
Flash Point: 394.1±35.7 °C
Index of Refraction: 1.585
Molar Refractivity: 136.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.19
ACD/LogD (pH 5.5): -3.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 175 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 63.4±5.0 dyne/cm
Molar Volume: 406.7±5.0 cm3

Click to predict properties on the Chemicalize site


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