ChemSpider 2D Image | 2-{[(3alpha,5beta,6beta,7beta,8xi)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate | C26H44NO7S

2-{[(3α,5β,6β,7β,8ξ)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate

  • Molecular FormulaC26H44NO7S
  • Average mass514.696 Da
  • Monoisotopic mass514.284424 Da
  • ChemSpider ID58163596
  • Charge - Charge

    defined stereocentres - 11 of 11 defined stereocentres


More details:






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

2-{[(3α,5β,6β,7β,8ξ)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate [ACD/IUPAC Name]
2-{[(3α,5β,6β,7β,8ξ)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}éthanesulfonate [French] [ACD/IUPAC Name]
2-{[(3α,5β,6β,7β,8ξ)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}ethansulfonat [German] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,5β,6β,7β,8ξ)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino]-, ion(1-) [ACD/Index Name]
2-[(3α,6β,7β-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethane-1-sulfonate
2-{[(3α,5β,6β,7β)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino}ethane-1-sulfonate
N-(3α,6β,7β-trihydroxy-5β-cholan-24-oyl)-taurinate
tauro-β-muricholate
β-tauromuricholate
  • Miscellaneous
    • Chemical Class:

      A cholanic acid conjugate anion that is the conjugate base of tauro-beta-muricholic acid arising from deprotonation of the sulfonate OH group; major species at pH 7.3. ChEBI CHEBI:133064

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
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Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -2.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability:
Surface Tension:
Molar Volume:

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