ChemSpider 2D Image | N-[(3alpha,5beta,7alpha,8xi,12alpha)-3,12-Dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]glycine | C26H43NO9S

N-[(3α,5β,7α,8ξ,12α)-3,12-Dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]glycine

  • Molecular FormulaC26H43NO9S
  • Average mass545.686 Da
  • Monoisotopic mass545.265869 Da
  • ChemSpider ID20171646

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

71977-73-6 [RN]
Glycine, N-[(3α,5β,7α,8ξ,12α)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]- [ACD/Index Name]
N-[(3α,5β,7α,8ξ,12α)-3,12-Dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]glycin [German] [ACD/IUPAC Name]
N-[(3α,5β,7α,8ξ,12α)-3,12-Dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]glycine [ACD/IUPAC Name]
N-[(3α,5β,7α,8ξ,12α)-3,12-Dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]glycine [French] [ACD/IUPAC Name]
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine
N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfoxy)cholan-24-yl]-Glycine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.586
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 1.76
ACD/LogD (pH 5.5): -4.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 179 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 64.0±5.0 dyne/cm
Molar Volume: 401.1±5.0 cm3

Click to predict properties on the Chemicalize site


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