ChemSpider 2D Image | (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(11Z)-11-octadecenoyloxy]propyl (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxy-5,8,10,13,15,19-docosahexaenoate | C45H76NO10P

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(11Z)-11-octadecenoyloxy]propyl (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxy-5,8,10,13,15,19-docosahexaenoate

  • Molecular FormulaC45H76NO10P
  • Average mass822.059 Da
  • Monoisotopic mass821.520691 Da
  • ChemSpider ID117217622

  • 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

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(11Z)-11-octadecenoyloxy]propyl (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxy-5,8,10,13,15,19-docosahexaenoate [ACD/IUPAC Name]
(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(11Z)-11-octadecenoyloxy]propyl-(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxy-5,8,10,13,15,19-docosahexaenoat [German] [ACD/IUPAC Name]
(5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-Dihydroxy-5,8,10,13,15,19-docosahexaénoate de (2R)-3-{[(2-aminoéthoxy)(hydroxy)phosphoryl]oxy}-2-[(11Z)-11-octadecenoyloxy]propyle [French] [ACD/IUPAC Name]
5,8,10,13,15,19-Docosahexaenoic acid, 7,17-dihydroxy-, (2R)-3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]propyl ester, (5Z,7S,8E,10Z,13Z,15E,17R,19Z)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 851.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 140.7±6.0 kJ/mol
Flash Point: 468.9±37.1 °C
Index of Refraction: 1.519
Molar Refractivity: 232.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 40
#Rule of 5 Violations: 4
ACD/LogP: 11.14
ACD/LogD (pH 5.5): 6.51
ACD/BCF (pH 5.5): 13023.89
ACD/KOC (pH 5.5): 5970.49
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 10492.26
ACD/KOC (pH 7.4): 4809.93
Polar Surface Area: 185 Å2
Polarizability: 92.3±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 767.8±3.0 cm3

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