ChemSpider 2D Image | (2S)-2-[(2S,3E)-1-{[(1S)-1-Carboxy-2-(4-{[(2Z)-4-hydroxy-3-methyl-2-buten-1-yl]oxy}phenyl)ethyl]amino}-1,11-dioxo-3-octadecen-2-yl]-2-hydroxysuccinic acid | C36H53NO11

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

  • Molecular FormulaC36H53NO11
  • Average mass675.806 Da
  • Monoisotopic mass675.361877 Da
  • ChemSpider ID9767525
  • 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-{[(2Z)-4-hydroxy-3-methyl-2-buten-1-yl]oxy}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-{[(2Z)-4-hydroxy-3-methyl-2-buten-1-yl]oxy}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-{[(2Z)-4-hydroxy-3-méthyl-2-butén-1-yl]oxy}phényl)éthyl]amino}-1,11-dioxo-3-octadécén-2-yl]-2-hydroxysuccinique [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 913.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.2±3.0 kJ/mol
Flash Point: 506.5±34.3 °C
Index of Refraction: 1.550
Molar Refractivity: 178.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 4
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 208 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 561.7±3.0 cm3

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