ChemSpider 2D Image | (2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]propyl (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxy-5,8,10,13,15,19-docosahexaenoate | C47H72NO10P

(2R)-3-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]propyl (5Z,7S,8E,10Z,13Z,15E,17R,19Z)-7,17-dihydroxy-5,8,10,13,15,19-docosahexaenoate

  • Molecular FormulaC47H72NO10P
  • Average mass842.049 Da
  • Monoisotopic mass841.489380 Da
  • ChemSpider ID117218740

  • 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-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]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-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]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-[(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-icosapentaenoyloxy]propyle [French] [ACD/IUPAC Name]
5,8,10,13,15,19-Docosahexaenoic acid, 7,17-dihydroxy-, (2R)-3-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-2-[[(5Z,8Z,11Z,14Z,17Z)-1-oxo-5,8,11,14,17-eicosapentaen-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: 867.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 143.2±6.0 kJ/mol
Flash Point: 478.3±37.1 °C
Index of Refraction: 1.538
Molar Refractivity: 242.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 4
ACD/LogP: 9.77
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 899.63
ACD/KOC (pH 5.5): 881.47
ACD/LogD (pH 7.4): 4.89
ACD/BCF (pH 7.4): 724.72
ACD/KOC (pH 7.4): 710.10
Polar Surface Area: 185 Å2
Polarizability: 96.1±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 775.3±3.0 cm3

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