ChemSpider 2D Image | (3alpha,5beta,7alpha,12alpha,25R)-3,7,12-Trihydroxycholestan-26-oate | C27H45O5

(3α,5β,7α,12α,25R)-3,7,12-Trihydroxycholestan-26-oate

  • Molecular FormulaC27H45O5
  • Average mass449.644 Da
  • Monoisotopic mass449.327240 Da
  • ChemSpider ID26331333

  • Charge - Charge

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(3α,5β,7α,12α,25R)-3,7,12-Trihydroxycholestan-26-oat [German] [ACD/IUPAC Name]
(3α,5β,7α,12α,25R)-3,7,12-Trihydroxycholestan-26-oate [ACD/IUPAC Name]
(3α,5β,7α,12α,25R)-3,7,12-Trihydroxycholestan-26-oate [French] [ACD/IUPAC Name]
Cholestan-26-oic acid, 3,7,12-trihydroxy-, ion(1-), (3α,5β,7α,12α,25R)- [ACD/Index Name]
(25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oate
  • Miscellaneous

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

Density:
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:
Molar Refractivity:
#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: 101 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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