ChemSpider 2D Image | (2R)-2-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxypropyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C27H44NO7P

(2R)-2-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxypropyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC27H44NO7P
  • Average mass525.615 Da
  • Monoisotopic mass525.285522 Da
  • ChemSpider ID111309996

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxypropyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(2R)-2-{[(2-Aminoethoxy)(hydroxy)phosphoryl]oxy}-3-hydroxypropyl-(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoat [German] [ACD/IUPAC Name]
(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-Docosahexaénoate de (2R)-2-{[(2-aminoéthoxy)(hydroxy)phosphoryl]oxy}-3-hydroxypropyle [French] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (2R)-2-[[(2-aminoethoxy)hydroxyphosphinyl]oxy]-3-hydroxypropyl ester, (4Z,7Z,10Z,13Z,16Z,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: 632.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.1±6.0 kJ/mol
Flash Point: 336.2±34.3 °C
Index of Refraction: 1.527
Molar Refractivity: 146.2±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 2
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 9.78
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 1.34
ACD/KOC (pH 7.4): 7.82
Polar Surface Area: 138 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 475.3±3.0 cm3

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