ChemSpider 2D Image | Ethyl (3alpha,8xi,10xi,12alpha,13xi,14xi)-3,12-dihydroxycholan-24-oate | C26H44O4

Ethyl (3α,8ξ,10ξ,12α,13ξ,14ξ)-3,12-dihydroxycholan-24-oate

  • Molecular FormulaC26H44O4
  • Average mass420.625 Da
  • Monoisotopic mass420.323975 Da
  • ChemSpider ID21781537

  • defined stereocentres - 5 of 10 defined stereocentres

More details:

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

(3α,8ξ,10ξ,12α,13ξ,14ξ)-3,12-Dihydroxycholan-24-oate d'éthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,12-dihydroxy-, ethyl ester, (3α,8ξ,10ξ,12α,13ξ,14ξ)- [ACD/Index Name]
Ethyl (3α,8ξ,10ξ,12α,13ξ,14ξ)-3,12-dihydroxycholan-24-oate [ACD/IUPAC Name]
Ethyl-(3α,8ξ,10ξ,12α,13ξ,14ξ)-3,12-dihydroxycholan-24-oat [German] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.2±6.0 kJ/mol
Flash Point: 164.3±19.4 °C
Index of Refraction: 1.523
Molar Refractivity: 119.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 4.79
ACD/BCF (pH 5.5): 2581.78
ACD/KOC (pH 5.5): 9634.91
ACD/LogD (pH 7.4): 4.79
ACD/BCF (pH 7.4): 2581.78
ACD/KOC (pH 7.4): 9634.91
Polar Surface Area: 67 Å2
Polarizability: 47.2±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 389.7±3.0 cm3

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