Found 73 results

Search term: MF = 'C_{31}H_{53}NO_{4}'
ChemSpider 2D Image | (3S)-3-{[(3alpha,5beta)-3-Hydroxy-24-oxocholan-24-yl]amino}-5-methylhexanoic acid | C31H53NO4

(3S)-3-{[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl]amino}-5-methylhexanoic acid

  • Molecular FormulaC31H53NO4
  • Average mass503.757 Da
  • Monoisotopic mass503.397461 Da
  • ChemSpider ID76783477

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3S)-3-{[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl]amino}-5-methylhexanoic acid [ACD/IUPAC Name]
(3S)-3-{[(3α,5β)-3-Hydroxy-24-oxocholan-24-yl]amino}-5-methylhexansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-{[(3α,5β)-3-hydroxy-24-oxocholan-24-yl]amino}-5-méthylhexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 3-[[(3α,5β)-3-hydroxy-24-oxocholan-24-yl]amino]-5-methyl-, (3S)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 659.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±6.0 kJ/mol
Flash Point: 352.8±24.6 °C
Index of Refraction: 1.521
Molar Refractivity: 144.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.50
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 773.61
ACD/KOC (pH 5.5): 1753.54
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 12.88
ACD/KOC (pH 7.4): 29.20
Polar Surface Area: 87 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 473.1±3.0 cm3

Click to predict properties on the Chemicalize site


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