ChemSpider 2D Image | 2-{[(3alpha,5beta,7alpha,8xi,9xi,14xi)-3,7-Dihydroxy-12,24-dioxocholan-24-yl]amino}ethanesulfonic acid | C26H43NO7S

2-{[(3α,5β,7α,8ξ,9ξ,14ξ)-3,7-Dihydroxy-12,24-dioxocholan-24-yl]amino}ethanesulfonic acid

  • Molecular FormulaC26H43NO7S
  • Average mass513.687 Da
  • Monoisotopic mass513.276001 Da
  • ChemSpider ID166566

  • defined stereocentres - 7 of 10 defined stereocentres

More details:

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

2-{[(3α,5β,7α,8ξ,9ξ,14ξ)-3,7-Dihydroxy-12,24-dioxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,5β,7α,8ξ,9ξ,14ξ)-3,7-Dihydroxy-12,24-dioxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(3α,5β,7α,8ξ,9ξ,14ξ)-3,7-dihydroxy-12,24-dioxocholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3α,5β,7α,8ξ,9ξ,14ξ)-3,7-dihydroxy-12,24-dioxocholan-24-yl]amino]- [ACD/Index Name]
67460-70-2 [RN]
Ethanesulfonic acid, 2-(((3α,5β,7α)-3,7-dihydroxy-12,24-dioxocholan-24-yl)amino)-
Tauro-3,7-dihydroxy-12-ketocholanoic acid
Tauro-3α,7α-dihydroxy-12-keto-5β-cholanoic acid

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: 1.559
Molar Refractivity: 131.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -3.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 149 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 407.2±3.0 cm3

Click to predict properties on the Chemicalize site


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