ChemSpider 2D Image | (3alpha,5beta,24Z)-3-Hydroxy-N-(2-sulfoethyl)(3-~2~H)cholan-24-imidic acid | C26H44DNO5S

(3α,5β,24Z)-3-Hydroxy-N-(2-sulfoethyl)(3-2H)cholan-24-imidic acid

  • Molecular FormulaC26H44DNO5S
  • Average mass484.710 Da
  • Monoisotopic mass484.308105 Da
  • ChemSpider ID57268880

  • 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,24Z)-3-Hydroxy-N-(2-sulfoethyl)(3-2H)cholan-24-imidic acid [ACD/IUPAC Name]
(3α,5β,24Z)-3-Hydroxy-N-(2-sulfoethyl)(3-2H)cholan-24-imidsäure [German] [ACD/IUPAC Name]
Acide (3α,5β,24Z)-3-hydroxy-N-(2-sulfoéthyl)(3-2H)cholan-24-imidique [French] [ACD/IUPAC Name]
Cholan-24-imidic-3-d acid, 3-hydroxy-N-(2-sulfoethyl)-, (3α,5β,24Z)- [ACD/Index Name]
TAUROLITHOCHOLIC-2,2,3,4,4-D5-ACID

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.626
Molar Refractivity: 128.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.37
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 361.7±7.0 cm3

Click to predict properties on the Chemicalize site


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