Found 1 result

Search term: JLFNMJLWGSCOBA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (3alpha,5alpha,6beta,22S)-5,6,25-Trihydroxycholestane-3,19,22-triyl triacetate | C33H54O9

(3α,5α,6β,22S)-5,6,25-Trihydroxycholestane-3,19,22-triyl triacetate

  • Molecular FormulaC33H54O9
  • Average mass594.776 Da
  • Monoisotopic mass594.376770 Da
  • ChemSpider ID58196930

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3α,5α,6β,22S)-5,6,25-Trihydroxycholestan-3,19,22-triyl-triacetat [German] [ACD/IUPAC Name]
(3α,5α,6β,22S)-5,6,25-Trihydroxycholestane-3,19,22-triyl triacetate [ACD/IUPAC Name]
Cholestane-3,5,6,19,22,25-hexol, 3,19,22-triacetate, (3α,5α,6β,22S)- [ACD/Index Name]
Triacétate de (3α,5α,6β,22S)-5,6,25-trihydroxycholestane-3,19,22-triyle [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 644.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.9±6.0 kJ/mol
Flash Point: 192.4±23.6 °C
Index of Refraction: 1.541
Molar Refractivity: 156.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 971.57
ACD/KOC (pH 5.5): 4786.66
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 971.57
ACD/KOC (pH 7.4): 4786.66
Polar Surface Area: 140 Å2
Polarizability: 62.1±0.5 10-24cm3
Surface Tension: 50.6±5.0 dyne/cm
Molar Volume: 498.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement