ChemSpider 2D Image | 2-{Nitroso[(3alpha,5beta,7alpha,8xi,9xi,12alpha,14xi)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid | C26H44N2O8S

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

  • Molecular FormulaC26H44N2O8S
  • Average mass544.701 Da
  • Monoisotopic mass544.281860 Da
  • ChemSpider ID113877
  • defined stereocentres - 8 of 11 defined stereocentres


More details:






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

2-{Nitroso[(3α,5β,7α,8ξ,9ξ,12α,14ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid [ACD/IUPAC Name]
2-{Nitroso[(3α,5β,7α,8ξ,9ξ,12α,14ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethansulfonsäure [German] [ACD/IUPAC Name]
Acide 2-{nitroso[(3α,5β,7α,8ξ,9ξ,12α,14ξ)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}éthanesulfonique [French] [ACD/IUPAC Name]
Cholan-24-oic acid, 3,7,12-trihydroxy-, 24-[2-oxo-1-(2-sulfoethyl)hydrazide], (3α,5β,7α,8ξ,9ξ,12α,14ξ)- [ACD/Index Name]
76757-84-1 [RN]
82660-96-6 [RN]
Ethanesulfonic acid, 2-(nitroso((3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-
N-Nitrosotaurocholic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 134.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -0.44
ACD/LogD (pH 5.5): -3.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.81
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: 60.5±7.0 dyne/cm
Molar Volume: 364.1±7.0 cm3

Click to predict properties on the Chemicalize site






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