ChemSpider 2D Image | (2S)-2-[(2S)-1-{[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino}-1,11-dioxo-2-octadecanyl]-2-hydroxysuccinic acid | C31H47NO10

(2S)-2-[(2S)-1-{[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino}-1,11-dioxo-2-octadecanyl]-2-hydroxysuccinic acid

  • Molecular FormulaC31H47NO10
  • Average mass593.706 Da
  • Monoisotopic mass593.320007 Da
  • ChemSpider ID4881877

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2S)-2-[(2S)-1-{[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino}-1,11-dioxo-2-octadecanyl]-2-hydroxybernsteinsäure [German] [ACD/IUPAC Name]
(2S)-2-[(2S)-1-{[(1S)-1-Carboxy-2-(4-hydroxyphenyl)ethyl]amino}-1,11-dioxo-2-octadecanyl]-2-hydroxysuccinic acid [ACD/IUPAC Name]
Acide (2S)-2-[(2S)-1-{[(1S)-1-carboxy-2-(4-hydroxyphényl)éthyl]amino}-1,11-dioxo-2-octadécanyl]-2-hydroxysuccinique [French] [ACD/IUPAC Name]
2-{1-[1-Carboxy-2-(4-hydroxy-phenyl)-ethylcarbamoyl]-10-oxo-heptadecyl}-2-hydroxy-succinic acid

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

AIDS292435 [DBID]
AIDS-292435 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 817.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 124.6±3.0 kJ/mol
Flash Point: 448.3±34.3 °C
Index of Refraction: 1.547
Molar Refractivity: 154.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 5.42
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 199 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 485.6±3.0 cm3

Click to predict properties on the Chemicalize site


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