ChemSpider 2D Image | (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxy-4,7,10,13,15,19-docosahexaenoate | C47H78NO9P

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxy-4,7,10,13,15,19-docosahexaenoate

  • Molecular FormulaC47H78NO9P
  • Average mass832.097 Da
  • Monoisotopic mass831.541443 Da
  • ChemSpider ID117218324

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl (4Z,7Z,10Z,13E,15E,19Z)-17-hydroxy-4,7,10,13,15,19-docosahexaenoate [ACD/IUPAC Name]
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyl-(4Z,7Z,10Z,13E,15E,19Z)-17-hydroxy-4,7,10,13,15,19-docosahexaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,13E,15E,19Z)-17-Hydroxy-4,7,10,13,15,19-docosahexaénoate de (2R)-3-{[(2-aminoéthoxy)(hydroxy)phosphoryl]oxy}-2-[(11Z,14Z)-11,14-icosadienoyloxy]propyle [French] [ACD/IUPAC Name]
4,7,10,13,15,19-Docosahexaenoic acid, 17-hydroxy-, (2R)-3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-[[(11Z,14Z)-1-oxo-11,14-eicosadien-1-yl]oxy]propyl ester, (4Z,7Z,10Z,13E,15E,19Z)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 838.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 138.5±6.0 kJ/mol
Flash Point: 460.6±37.1 °C
Index of Refraction: 1.516
Molar Refractivity: 240.7±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 41
#Rule of 5 Violations: 3
ACD/LogP: 12.95
ACD/LogD (pH 5.5): 7.32
ACD/BCF (pH 5.5): 53977.41
ACD/KOC (pH 5.5): 16519.22
ACD/LogD (pH 7.4): 7.22
ACD/BCF (pH 7.4): 43484.14
ACD/KOC (pH 7.4): 13307.86
Polar Surface Area: 164 Å2
Polarizability: 95.4±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 796.5±3.0 cm3

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