ChemSpider 2D Image | 2-{[(3alpha,5alpha,8alpha,9beta,12alpha,17alpha,20S)-3,8,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate | C26H44NO7S


  • Molecular FormulaC26H44NO7S
  • Average mass514.696 Da
  • Monoisotopic mass514.284424 Da
  • ChemSpider ID7780708
  • Charge - Charge

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

2-{[(3α,5α,8α,9β,12α,17α,20S)-3,8,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonate [ACD/IUPAC Name]
2-{[(3α,5α,8α,9β,12α,17α,20S)-3,8,12-Trihydroxy-24-oxocholan-24-yl]amino}éthanesulfonate [French] [ACD/IUPAC Name]
2-{[(3α,5α,8α,9β,12α,17α,20S)-3,8,12-Trihydroxy-24-oxocholan-24-yl]amino}ethansulfonat [German] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,5α,8α,9β,12α,17α,20S)-3,8,12-trihydroxy-24-oxocholan-24-yl]amino]-, ion(1-) [ACD/Index Name]

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

ZINC08385327 [DBID]

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

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: 0.65
ACD/LogD (pH 5.5): -3.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Surface Tension:
Molar Volume:

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