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Search term: PVXZQUUYXFMXMF-ABSIFXOISA-N (Found by InChIKey (full match))

ChemSpider 2D Image | N-[(3beta,5alpha,6beta)-3,5,6-Trihydroxy-24-oxocholan-24-yl]glycine | C26H43NO6

N-[(3β,5α,6β)-3,5,6-Trihydroxy-24-oxocholan-24-yl]glycine

  • Molecular FormulaC26H43NO6
  • Average mass465.623 Da
  • Monoisotopic mass465.309052 Da
  • ChemSpider ID103836161
  • defined stereocentres - 10 of 10 defined stereocentres


More details:






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

Glycine, N-[(3β,5α,6β)-3,5,6-trihydroxy-24-oxocholan-24-yl]- [ACD/Index Name]
N-[(3β,5α,6β)-3,5,6-Trihydroxy-24-oxocholan-24-yl]glycin [German] [ACD/IUPAC Name]
N-[(3β,5α,6β)-3,5,6-Trihydroxy-24-oxocholan-24-yl]glycine [ACD/IUPAC Name]
N-[(3β,5α,6β)-3,5,6-Trihydroxy-24-oxocholan-24-yl]glycine [French] [ACD/IUPAC Name]
Glyco-3β,5α,6β-trihydroxycholanoic acid (NPCBA2)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 667.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.3±6.0 kJ/mol
Flash Point: 357.7±31.5 °C
Index of Refraction: 1.569
Molar Refractivity: 124.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.09
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.62
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 378.6±3.0 cm3

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