ChemSpider 2D Image | 2,2'-{[(3alpha,5beta,7beta,9xi)-3,7-Dihydroxy-24-oxocholan-24-yl]imino}diacetic acid | C28H45NO7

2,2'-{[(3α,5β,7β,9ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]imino}diacetic acid

  • Molecular FormulaC28H45NO7
  • Average mass507.659 Da
  • Monoisotopic mass507.319611 Da
  • ChemSpider ID113094

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

2,2'-{[(3α,5β,7β,9ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]imino}diacetic acid [ACD/IUPAC Name]
2,2'-{[(3α,5β,7β,9ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]imino}diessigsäure [German] [ACD/IUPAC Name]
Acide 2,2'-{[(3α,5β,7β,9ξ)-3,7-dihydroxy-24-oxocholan-24-yl]imino}diacétique [French] [ACD/IUPAC Name]
Glycine, N-(carboxymethyl)-N-[(3α,5β,7β,9ξ)-3,7-dihydroxy-24-oxocholan-24-yl]- [ACD/Index Name]
99956-32-8 [RN]
Udc-cmg
Ursodeoxycholyl N-carboxymethylglycine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 704.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 117.8±6.0 kJ/mol
Flash Point: 379.8±31.5 °C
Index of Refraction: 1.560
Molar Refractivity: 133.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.47
ACD/LogD (pH 5.5): -1.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 52.9±0.5 10-24cm3
Surface Tension: 54.1±3.0 dyne/cm
Molar Volume: 412.9±3.0 cm3

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