ChemSpider 2D Image | (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-octadecenoyloxy]propyl (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxy-4,7,10,12,16,19-docosahexaenoate | C45H76NO9P

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-octadecenoyloxy]propyl (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxy-4,7,10,12,16,19-docosahexaenoate

  • Molecular FormulaC45H76NO9P
  • Average mass806.060 Da
  • Monoisotopic mass805.525757 Da
  • ChemSpider ID117217720

  • 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-[(9Z)-9-octadecenoyloxy]propyl (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxy-4,7,10,12,16,19-docosahexaenoate [ACD/IUPAC Name]
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-octadecenoyloxy]propyl-(4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxy-4,7,10,12,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,12E,16Z,19Z)-14-Hydroxy-4,7,10,12,16,19-docosahexaénoate de (2R)-3-{[(2-aminoéthoxy)(hydroxy)phosphoryl]oxy}-2-[(9Z)-9-octadecenoyloxy]propyle [French] [ACD/IUPAC Name]
4,7,10,12,16,19-Docosahexaenoic acid, 14-hydroxy-, (2R)-3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propyl ester, (4Z,7Z,10Z,12E,16Z,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: 821.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.9±6.0 kJ/mol
Flash Point: 450.8±37.1 °C
Index of Refraction: 1.513
Molar Refractivity: 231.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 3
ACD/LogP: 12.57
ACD/LogD (pH 5.5): 7.57
ACD/BCF (pH 5.5): 83361.07
ACD/KOC (pH 5.5): 22547.35
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 67155.52
ACD/KOC (pH 7.4): 18164.10
Polar Surface Area: 164 Å2
Polarizability: 91.7±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 769.9±3.0 cm3

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