ChemSpider 2D Image | 4-{[(3alpha,5beta,7beta,8xi,9xi,14xi,17alpha)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}benzoic acid | C31H45NO5

4-{[(3α,5β,7β,8ξ,9ξ,14ξ,17α)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}benzoic acid

  • Molecular FormulaC31H45NO5
  • Average mass511.693 Da
  • Monoisotopic mass511.329773 Da
  • ChemSpider ID114403
  • defined stereocentres - 7 of 10 defined stereocentres


More details:






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

4-{[(3α,5β,7β,8ξ,9ξ,14ξ,17α)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}benzoesäure [German] [ACD/IUPAC Name]
4-{[(3α,5β,7β,8ξ,9ξ,14ξ,17α)-3,7-Dihydroxy-24-oxocholan-24-yl]amino}benzoic acid [ACD/IUPAC Name]
Acide 4-{[(3α,5β,7β,8ξ,9ξ,14ξ,17α)-3,7-dihydroxy-24-oxocholan-24-yl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[(3α,5β,7β,8ξ,9ξ,14ξ,17α)-3,7-dihydroxy-24-oxocholan-24-yl]amino]- [ACD/Index Name]
105877-77-8 [RN]
Benzoic acid, 4-(((3α,5β,7β)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-
Paba-udca
Paba-ursodeoxycholic acid

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

Density: 1.2±0.1 g/cm3
Boiling Point: 707.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.6±3.0 kJ/mol
Flash Point: 381.6±28.7 °C
Index of Refraction: 1.591
Molar Refractivity: 144.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.26
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 309.01
ACD/KOC (pH 5.5): 913.07
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 8.20
ACD/KOC (pH 7.4): 24.23
Polar Surface Area: 107 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 426.7±3.0 cm3

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