ChemSpider 2D Image | 2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonatato | C26H44NO7S

2-{[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonatato

  • Molecular FormulaC26H44NO7S
  • Average mass514.696 Da
  • Monoisotopic mass514.284424 Da
  • ChemSpider ID7827717

  • 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,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonatato [ACD/IUPAC Name]
2-{[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}éthanesulfonate [French] [ACD/IUPAC Name]
2-{[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethansulfonat [German] [ACD/IUPAC Name]
Ethanesulfonato, 2-[[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, ion(1-) [ACD/Index Name]
2-[(3α,7α,12α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate
3919947 [Beilstein]
Taurocholate

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

CHEBI:36257 [DBID]

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

Density:
Boiling Point:
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: 0.05
ACD/LogD (pH 5.5): -3.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.44
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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