ChemSpider 2D Image | Methyl (3alpha,5beta,8alpha,20R)-3-hydroxy-12-oxo(11,11-~2~H_2_)cholan-24-oate | C25H38D2O4

Methyl (3α,5β,8α,20R)-3-hydroxy-12-oxo(11,11-2H2)cholan-24-oate

  • Molecular FormulaC25H38D2O4
  • Average mass406.595 Da
  • Monoisotopic mass406.305206 Da
  • ChemSpider ID29272987

  • defined stereocentres - 9 of 9 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3α,5β,8α,20R)-3-Hydroxy-12-oxo(11,11-2H2)cholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic-11,11-d2 acid, 3-hydroxy-12-oxo-, methyl ester, (3α,5β,8α,20R)- [ACD/Index Name]
Methyl (3α,5β,8α,20R)-3-hydroxy-12-oxo(11,11-2H2)cholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,8α,20R)-3-hydroxy-12-oxo(11,11-2H2)cholan-24-oat [German] [ACD/IUPAC Name]
METHYL 12-KETOLITHOCHOLATE
METHYL 3α-HYDROXY-12-OXO-5β-CHOLAN-24-OATE (11,11-D2)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 505.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.3±6.0 kJ/mol
Flash Point: 162.2±19.4 °C
Index of Refraction: 1.518
Molar Refractivity: 113.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1533.56
ACD/KOC (pH 5.5): 6636.25
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1533.56
ACD/KOC (pH 7.4): 6636.25
Polar Surface Area: 64 Å2
Polarizability: 44.8±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 372.7±3.0 cm3

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