ChemSpider 2D Image | (2S)-2-[(2S,3E)-1-({(1S)-1-Carboxy-2-[4-(3-pyridinylmethoxy)phenyl]ethyl}amino)-1,11-dioxo-3-octadecen-2-yl]-2-hydroxysuccinic acid | C37H50N2O10

(2S)-2-[(2S,3E)-1-({(1S)-1-Carboxy-2-[4-(3-pyridinylmethoxy)phenyl]ethyl}amino)-1,11-dioxo-3-octadecen-2-yl]-2-hydroxysuccinic acid

  • Molecular FormulaC37H50N2O10
  • Average mass682.800 Da
  • Monoisotopic mass682.346558 Da
  • ChemSpider ID4441525
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(2S)-2-[(2S,3E)-1-({(1S)-1-Carboxy-2-[4-(3-pyridinylmethoxy)phenyl]ethyl}amino)-1,11-dioxo-3-octadecen-2-yl]-2-hydroxybernsteinsäure [German] [ACD/IUPAC Name]
(2S)-2-[(2S,3E)-1-({(1S)-1-Carboxy-2-[4-(3-pyridinylmethoxy)phenyl]ethyl}amino)-1,11-dioxo-3-octadecen-2-yl]-2-hydroxysuccinic acid [ACD/IUPAC Name]
Acide (2S)-2-[(2S,3E)-1-({(1S)-1-carboxy-2-[4-(3-pyridinylméthoxy)phényl]éthyl}amino)-1,11-dioxo-3-octadécén-2-yl]-2-hydroxysuccinique [French] [ACD/IUPAC Name]
2-(1-{1-Carboxy-2-[4-(pyridin-3-ylmethoxy)-phenyl]-ethylcarbamoyl}-10-oxo-heptadec-2-enyl)-2-hydroxy-succinic acid

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

AIDS268506 [DBID]
AIDS-268506 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 913.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.1±3.0 kJ/mol
Flash Point: 506.3±34.3 °C
Index of Refraction: 1.563
Molar Refractivity: 181.4±0.3 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 26
#Rule of 5 Violations: 4
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 200 Å2
Polarizability: 71.9±0.5 10-24cm3
Surface Tension: 54.7±3.0 dyne/cm
Molar Volume: 558.7±3.0 cm3

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