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

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

  • Molecular FormulaC26H44NO7S
  • Average mass514.696 Da
  • Monoisotopic mass514.284424 Da
  • ChemSpider ID26331413

  • 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,6α,7α)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate [ACD/IUPAC Name]
2-{[(3α,5β,6α,7α)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}éthanesulfonate [French] [ACD/IUPAC Name]
2-{[(3α,5β,6α,7α)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino}ethansulfonat [German] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,5β,6α,7α)-3,6,7-trihydroxy-24-oxocholan-24-yl]amino]-, ion(1-) [ACD/Index Name]
117997-17-8 [RN]
2-[(3α,6α,7α-trihydroxy-24-oxo-5β-cholan-24-yl)amino]ethanesulfonate
2-[(4R)-4-[(2R,5R,7R,8R,9S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid
2-[[(3a,5b,6a,7a)-3,6,7-Trihydroxy-24-oxocholan-24-yl]amino]-Ethanesulfonic acid
Taurohyocholate
taurohyocholate anion

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: 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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