ChemSpider 2D Image | 2-[(3E)-1-{[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino}-11-hydroxy-1-oxo-3-octadecen-2-yl]-2-hydroxysuccinic acid | C31H47NO10

2-[(3E)-1-{[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino}-11-hydroxy-1-oxo-3-octadecen-2-yl]-2-hydroxysuccinic acid

  • Molecular FormulaC31H47NO10
  • Average mass593.706 Da
  • Monoisotopic mass593.320007 Da
  • ChemSpider ID8826452

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 4 defined stereocentres

More details:

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

2-[(3E)-1-{[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino}-11-hydroxy-1-oxo-3-octadecen-2-yl]-2-hydroxybernsteinsäure [German] [ACD/IUPAC Name]
2-[(3E)-1-{[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino}-11-hydroxy-1-oxo-3-octadecen-2-yl]-2-hydroxysuccinic acid [ACD/IUPAC Name]
Acide 2-[(3E)-1-{[(1S)-1-carboxy-2-(4-hydroxyphényl)éthyl]amino}-11-hydroxy-1-oxo-3-octadécén-2-yl]-2-hydroxysuccinique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 834.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 127.1±3.0 kJ/mol
Flash Point: 458.3±34.3 °C
Index of Refraction: 1.561
Molar Refractivity: 155.5±0.3 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 4
ACD/LogP: 5.98
ACD/LogD (pH 5.5): -0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 202 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 57.3±3.0 dyne/cm
Molar Volume: 480.0±3.0 cm3

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