ChemSpider 2D Image | Glyco-Obeticholic Acid | C28H47NO5

Glyco-Obeticholic Acid

  • Molecular FormulaC28H47NO5
  • Average mass477.677 Da
  • Monoisotopic mass477.345428 Da
  • ChemSpider ID64854553

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

[(4R)-4-[(1R,3aS,3bS,4R,5R,5aS,7R,9aS,9bS,11aR)-5-ethyl-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetic acid
2-[(4R)-4-[(1R,3aS,3bS,4R,5R,5aS,7R,9aS,9bS,11aR)-5-ethyl-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanamido]acetic acid
863239-60-5 [RN]
Glycine, N-[(3α,5β,6α)-6-ethyl-3,7-dihydroxy-24-oxocholan-24-yl]- [ACD/Index Name]
Glyco-Obeticholic Acid
N-[(3α,5β,6α)-6-Ethyl-3,7-dihydroxy-24-oxocholan-24-yl]glycin [German] [ACD/IUPAC Name]
N-[(3α,5β,6α)-6-Ethyl-3,7-dihydroxy-24-oxocholan-24-yl]glycine [ACD/IUPAC Name]
N-[(3α,5β,6α)-6-Éthyl-3,7-dihydroxy-24-oxocholan-24-yl]glycine [French] [ACD/IUPAC Name]
2-[[(4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Glycine, N-[(3a,5b,6a,7a)-6-ethyl-3,7-dihydroxy-24-oxocholan-24-yl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

O2MZK6V9LQ [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 666.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.1±6.0 kJ/mol
Flash Point: 356.9±27.3 °C
Index of Refraction: 1.534
Molar Refractivity: 131.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.51
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 107 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 424.4±3.0 cm3

Click to predict properties on the Chemicalize site


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