ChemSpider 2D Image | (2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(tetradecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate | C42H71O10P

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(tetradecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate

  • Molecular FormulaC42H71O10P
  • Average mass766.981 Da
  • Monoisotopic mass766.478455 Da
  • ChemSpider ID113377513

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(tetradecanoyloxy)propyl (4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoate [ACD/IUPAC Name]
(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(tetradecanoyloxy)propyl-(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)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-(tetradecanoyloxy)propyle [French] [ACD/IUPAC Name]
4,7,10,13,16,19-Docosahexaenoic acid, (2R)-3-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-2-[(1-oxotetradecyl)oxy]propyl ester, (4Z,7Z,10Z,13Z,16Z,19Z)- [ACD/Index Name]
1-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-2-tetradecanoyl-glycero-3-phospho-(1'-sn-glycerol)
PG(14:0_22:6)
PG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:0)
PG(36:6)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 794.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.7±6.0 kJ/mol
Flash Point: 434.5±35.7 °C
Index of Refraction: 1.510
Molar Refractivity: 215.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 38
#Rule of 5 Violations: 3
ACD/LogP: 11.59
ACD/LogD (pH 5.5): 6.44
ACD/BCF (pH 5.5): 6960.85
ACD/KOC (pH 5.5): 2081.56
ACD/LogD (pH 7.4): 6.37
ACD/BCF (pH 7.4): 5887.52
ACD/KOC (pH 7.4): 1760.59
Polar Surface Area: 159 Å2
Polarizability: 85.4±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 720.6±3.0 cm3

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