ChemSpider 2D Image | Methyl (3alpha,5beta,8xi,9xi,12beta)-3,12-dihydroxy(3-~2~H)cholan-24-oate | C25H41DO4

Methyl (3α,5β,8ξ,9ξ,12β)-3,12-dihydroxy(3-2H)cholan-24-oate

  • Molecular FormulaC25H41DO4
  • Average mass407.605 Da
  • Monoisotopic mass407.314575 Da
  • ChemSpider ID68026350

  • defined stereocentres - 8 of 10 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(3α,5β,8ξ,9ξ,12β)-3,12-Dihydroxy(3-2H)cholan-24-oate de méthyle [French] [ACD/IUPAC Name]
Cholan-24-oic-3-d acid, 3,12-dihydroxy-, methyl ester, (3α,5β,8ξ,9ξ,12β)- [ACD/Index Name]
Methyl (3α,5β,8ξ,9ξ,12β)-3,12-dihydroxy(3-2H)cholan-24-oate [ACD/IUPAC Name]
Methyl-(3α,5β,8ξ,9ξ,12β)-3,12-dihydroxy(3-2H)cholan-24-oat [German] [ACD/IUPAC Name]
52840-15-0 [RN]
Methyl (4R)-4-[(3R,5R,10S,12S,13R,14S,17R)-2,2,3,4,4-pentadeuterio-3,12-dihydroxy-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
Methyl Desoxycholate-d5

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

Density: 1.1±0.1 g/cm3
Boiling Point: 507.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.5±6.0 kJ/mol
Flash Point: 162.1±19.4 °C
Index of Refraction: 1.526
Molar Refractivity: 114.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1342.94
ACD/KOC (pH 5.5): 6034.79
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1342.94
ACD/KOC (pH 7.4): 6034.79
Polar Surface Area: 67 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 373.2±3.0 cm3

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