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

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

  • Molecular FormulaC26H43NO7S
  • Average mass513.687 Da
  • Monoisotopic mass513.276001 Da
  • ChemSpider ID8182246
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

2-{[(3α,5β,12α)-3,12-Dihydroxy-7,24-dioxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3α,5β,12α)-3,12-Dihydroxy-7,24-dioxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-(((3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl)amino)-
Ethanesulfonic acid, 2-[[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino]- [ACD/Index Name]
2[(3α,12α-dihydroxy-7,24-dioxo-5β-cholan-24-yl)amino]ethane-1-sulfonic acid
2-{[(3α,5β,12α)-3,12-dihydroxy-7,24-dioxocholan-24-yl]amino}ethane-1-sulfonic acid
3,12-Dihydroxy-7-oxocholanoyltaurine
3,12-HOCT
3α,12α-Dihydroxy-7-keto-5β-cholanoyltaurine
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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: 1.559
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: -0.02
ACD/LogD (pH 5.5): -3.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.61
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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