ChemSpider 2D Image | N-[(3alpha,5beta,7alpha,8xi,9xi,14xi,17xi)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine | C26H43NO8S

N-[(3α,5β,7α,8ξ,9ξ,14ξ,17ξ)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine

  • Molecular FormulaC26H43NO8S
  • Average mass529.687 Da
  • Monoisotopic mass529.270935 Da
  • ChemSpider ID150196

  • defined stereocentres - 6 of 10 defined stereocentres

More details:

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

Glycine, N-[(3α,5β,7α,8ξ,9ξ,14ξ,17ξ)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]- [ACD/Index Name]
N-[(3α,5β,7α,8ξ,9ξ,14ξ,17ξ)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycin [German] [ACD/IUPAC Name]
N-[(3α,5β,7α,8ξ,9ξ,14ξ,17ξ)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine [ACD/IUPAC Name]
N-[(3α,5β,7α,8ξ,9ξ,14ξ,17ξ)-7-Hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl]glycine [French] [ACD/IUPAC Name]
Glycochenodeoxycholic acid 3a-sulfate
Glycochenodeoxycholic acid 3-sulfate
67030-54-0 [RN]
GCDCS
Glycine, N-((3α,5β,7α)-7-hydroxy-24-oxo-3-(sulfooxy)cholan-24-yl)-
Glycochenodeoxycholate-3-sulfate

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: 1.575
Molar Refractivity: 133.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.80
ACD/LogD (pH 5.5): -3.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 159 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 403.2±5.0 cm3

Click to predict properties on the Chemicalize site


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