ChemSpider 2D Image | (3alpha,5beta,7alpha,8xi,12alpha)-3,7,12-Trihydroxy(27,27,27-~2~H_3_)cholestan-26-oic acid | C27H43D3O5

(3α,5β,7α,8ξ,12α)-3,7,12-Trihydroxy(27,27,27-2H3)cholestan-26-oic acid

  • Molecular FormulaC27H43D3O5
  • Average mass453.670 Da
  • Monoisotopic mass453.353363 Da
  • ChemSpider ID77498920

  • defined stereocentres - 10 of 12 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3α,5β,7α,8ξ,12α)-3,7,12-Trihydroxy(27,27,27-2H3)cholestan-26-oic acid [ACD/IUPAC Name]
(3α,5β,7α,8ξ,12α)-3,7,12-Trihydroxy(27,27,27-2H3)cholestan-26-säure [German] [ACD/IUPAC Name]
Acide (3α,5β,7α,8ξ,12α)-3,7,12-trihydroxy(27,27,27-2H3)cholestan-26-oïque [French] [ACD/IUPAC Name]
Cholestan-26-oic-27,27,27-d3 acid, 3,7,12-trihydroxy-, (3α,5β,7α,8ξ,12α)- [ACD/Index 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: 607.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.6±6.0 kJ/mol
Flash Point: 335.5±28.0 °C
Index of Refraction: 1.547
Molar Refractivity: 125.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 31.31
ACD/KOC (pH 5.5): 246.93
ACD/LogD (pH 7.4): 0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.99
Polar Surface Area: 98 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 394.7±3.0 cm3

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