ChemSpider 2D Image | 2-{[(1beta,3alpha,5beta,7alpha,8xi,9xi,14xi)-1,3,7,14-Tetrahydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid | C26H45NO8S

2-{[(1β,3α,5β,7α,8ξ,9ξ,14ξ)-1,3,7,14-Tetrahydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

  • Molecular FormulaC26H45NO8S
  • Average mass531.702 Da
  • Monoisotopic mass531.286560 Da
  • ChemSpider ID170977

  • defined stereocentres - 8 of 11 defined stereocentres

More details:

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

2-{[(1β,3α,5β,7α,8ξ,9ξ,14ξ)-1,3,7,14-Tetrahydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(1β,3α,5β,7α,8ξ,9ξ,14ξ)-1,3,7,14-Tetrahydroxy-24-oxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(1β,3α,5β,7α,8ξ,9ξ,14ξ)-1,3,7,14-tétrahydroxy-24-oxocholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(1β,3α,5β,7α,8ξ,9ξ,14ξ)-1,3,7,14-tetrahydroxy-24-oxocholan-24-yl]amino]- [ACD/Index Name]
142608-64-8 [RN]
Tauro-1-hydroxycholic acid
Tauro-CA-1β-ol

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.588
Molar Refractivity: 134.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.26
ACD/LogD (pH 5.5): -4.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 173 Å2
Polarizability: 53.3±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 399.5±3.0 cm3

Click to predict properties on the Chemicalize site


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