ChemSpider 2D Image | 2-{[(3beta,5alpha,7beta,8alpha,12beta)-3,7,12-Trihydroxy-24-oxochol-9(11)-en-24-yl]amino}ethanesulfonic acid | C26H43NO7S

2-{[(3β,5α,7β,8α,12β)-3,7,12-Trihydroxy-24-oxochol-9(11)-en-24-yl]amino}ethanesulfonic acid

  • Molecular FormulaC26H43NO7S
  • Average mass513.687 Da
  • Monoisotopic mass513.276001 Da
  • ChemSpider ID61714372
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

2-{[(3β,5α,7α,12α,17α)-3,7,12-Trihydroxy-24-oxochol-9(11)-en-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3β,5α,7α,12α,17α)-3,7,12-Trihydroxy-24-oxochol-9(11)-en-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
2-{[(3β,5α,7β,8α,12β)-3,7,12-Trihydroxy-24-oxochol-9(11)-en-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{[(3β,5α,7β,8α,12β)-3,7,12-Trihydroxy-24-oxochol-9(11)-en-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{[(3β,5α,7α,12α,17α)-3,7,12-trihydroxy-24-oxochol-9(11)-én-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Acide 2-{[(3β,5α,7β,8α,12β)-3,7,12-trihydroxy-24-oxochol-9(11)-én-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Ethanesulfonic acid, 2-[[(3β,5α,7α,12α,17α)-3,7,12-trihydroxy-24-oxochol-9(11)-en-24-yl]amino]- [ACD/Index Name]
Ethanesulfonic acid, 2-[[(3β,5α,7β,8α,12β)-3,7,12-trihydroxy-24-oxochol-9(11)-en-24-yl]amino]- [ACD/Index Name]
Taurocholic acid [Wiki]
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: 1.593
Molar Refractivity: 132.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.19
ACD/LogD (pH 5.5): -3.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 61.6±5.0 dyne/cm
Molar Volume: 390.9±5.0 cm3

Click to predict properties on the Chemicalize site






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