ChemSpider 2D Image | Methyl (3alpha,5beta,12alpha)-3-hydroxy-12-methoxycholan-24-oate | C26H44O4

Methyl (3α,5β,12α)-3-hydroxy-12-methoxycholan-24-oate

  • Molecular FormulaC26H44O4
  • Average mass420.625 Da
  • Monoisotopic mass420.323975 Da
  • ChemSpider ID34564811

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3α,5β,12α)-3-Hydroxy-12-méthoxycholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3-hydroxy-12-methoxy-, methyl ester, (3α,5β,12α)- [ACD/Index Name]
Methyl (3α,5β,12α)-3-hydroxy-12-methoxycholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,12α)-3-hydroxy-12-methoxycholan-24-oat [German] [ACD/IUPAC Name]
(R)-methyl 4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-hydroxy-12-methoxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
1095318-14-1 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 495.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 87.9±6.0 kJ/mol
Flash Point: 154.2±18.1 °C
Index of Refraction: 1.521
Molar Refractivity: 119.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6251.50
ACD/KOC (pH 5.5): 18145.01
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6251.50
ACD/KOC (pH 7.4): 18145.01
Polar Surface Area: 56 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 41.3±5.0 dyne/cm
Molar Volume: 391.6±5.0 cm3

Click to predict properties on the Chemicalize site


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