ChemSpider 2D Image | MFCD01861560 | C26H39D4NO6

MFCD01861560

  • Molecular FormulaC26H39D4NO6
  • Average mass469.647 Da
  • Monoisotopic mass469.334137 Da
  • ChemSpider ID58824718
  • defined stereocentres - 11 of 11 defined stereocentres

    Non-standard isotope - Non-standard isotope


More details:






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

1201918-15-1 [RN]
3α,7α,12α-Trihydroxy-5β-cholan-24-oic-2,2,4,4-d4 acid N-(carboxymethyl)amide
Cholylglycine-2,2,4,4-d4
Glycine, N-[(3α,5β,7α,12α)-3,7,12-trihydroxy-24-oxocholan-24-yl-2,2,4,4-d4]- [ACD/Index Name]
Glycocholic Acid-d4
Glycocholic-2,2,4,4-d4 Acid
MFCD01861560
N-(3α,7α,12α-Trihydroxy-24-oxocholan-24-yl)-glycine-2,2,4,4-d4
N-[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxo(2,2,4,4-2H4)cholan-24-yl]glycin [German] [ACD/IUPAC Name]
N-[(3α,5β,7α,12α)-3,7,12-Trihydroxy-24-oxo(2,2,4,4-2H4)cholan-24-yl]glycine [ACD/IUPAC Name]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 692.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.9±6.0 kJ/mol
Flash Point: 372.3±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 124.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.49
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
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: 52.8±3.0 dyne/cm
Molar Volume: 383.8±3.0 cm3

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