ChemSpider 2D Image | N-[(3alpha,5beta,7alpha,8xi,9xi,14xi)-3,7-Dihydroxy-24-oxocholan-24-yl]-L-tyrosine | C33H49NO6

N-[(3α,5β,7α,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-L-tyrosine

  • Molecular FormulaC33H49NO6
  • Average mass555.745 Da
  • Monoisotopic mass555.356018 Da
  • ChemSpider ID113824

  • defined stereocentres - 8 of 11 defined stereocentres

More details:

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

L-Tyrosine, N-[(3α,5β,7α,8ξ,9ξ,14ξ)-3,7-dihydroxy-24-oxocholan-24-yl]- [ACD/Index Name]
N-[(3α,5β,7α,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-L-tyrosin [German] [ACD/IUPAC Name]
N-[(3α,5β,7α,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-L-tyrosine [ACD/IUPAC Name]
N-[(3α,5β,7α,8ξ,9ξ,14ξ)-3,7-Dihydroxy-24-oxocholan-24-yl]-L-tyrosine [French] [ACD/IUPAC Name]
103528-65-0 [RN]
Chenodeoxycholyltyrosine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 766.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 117.1±3.0 kJ/mol
Flash Point: 417.5±32.9 °C
Index of Refraction: 1.578
Molar Refractivity: 153.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 3.51
ACD/KOC (pH 5.5): 17.25
ACD/LogD (pH 7.4): 0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.06
Polar Surface Area: 127 Å2
Polarizability: 60.9±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 462.8±3.0 cm3

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