ChemSpider 2D Image | 2-{[(3beta,5alpha,7alpha,9xi,12alpha,20S)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid | C26H45NO7S

2-{[(3β,5α,7α,9ξ,12α,20S)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

  • Molecular FormulaC26H45NO7S
  • Average mass515.703 Da
  • Monoisotopic mass515.291687 Da
  • ChemSpider ID392305
  • defined stereocentres - 10 of 11 defined stereocentres


More details:






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

2-{[(3β,5α,7α,9ξ,12α,20S)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3β,5α,7α,9ξ,12α,20S)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(3β,5α,7α,9ξ,12α,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3β,5α,7α,9ξ,12α,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]- [ACD/Index Name]
TCH

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.565
Molar Refractivity: 132.8±0.4 cm3
#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: 153 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 407.7±3.0 cm3

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