ChemSpider 2D Image | (3alpha,5beta)-3-[(6-Carboxyhexanoyl)oxy]cholan-24-oic acid | C31H50O6

(3α,5β)-3-[(6-Carboxyhexanoyl)oxy]cholan-24-oic acid

  • Molecular FormulaC31H50O6
  • Average mass518.725 Da
  • Monoisotopic mass518.360718 Da
  • ChemSpider ID26346016

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3α,5β)-3-[(6-Carboxyhexanoyl)oxy]cholan-24-oic acid [ACD/IUPAC Name]
(3α,5β)-3-[(6-Carboxyhexanoyl)oxy]cholan-24-säure [German] [ACD/IUPAC Name]
Acide (3α,5β)-3-[(6-carboxyhexanoyl)oxy]cholan-24-oïque [French] [ACD/IUPAC Name]
Heptanedioic acid, mono[(3α,5β)-24-hydroxy-24-oxocholan-3-yl] ester [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: 640.5±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 103.2±6.0 kJ/mol
Flash Point: 198.8±18.1 °C
Index of Refraction: 1.537
Molar Refractivity: 142.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 8.15
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 2855.01
ACD/KOC (pH 5.5): 3536.92
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 2.94
ACD/KOC (pH 7.4): 3.64
Polar Surface Area: 101 Å2
Polarizability: 56.5±0.5 10-24cm3
Surface Tension: 48.2±5.0 dyne/cm
Molar Volume: 456.3±5.0 cm3

Click to predict properties on the Chemicalize site


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