ChemSpider 2D Image | (2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(9Z,12Z)-9,12-heptadecadienoyloxy]propyl henicosanoate | C44H83O10P

(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(9Z,12Z)-9,12-heptadecadienoyloxy]propyl henicosanoate

  • Molecular FormulaC44H83O10P
  • Average mass803.098 Da
  • Monoisotopic mass802.572388 Da
  • ChemSpider ID113377378

  • 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-[(9Z,12Z)-9,12-heptadecadienoyloxy]propyl henicosanoate [ACD/IUPAC Name]
(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(9Z,12Z)-9,12-heptadecadienoyloxy]propyl-henicosanoat [German] [ACD/IUPAC Name]
Heneicosanoic acid, (2R)-3-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-2-[[(9Z,12Z)-1-oxo-9,12-heptadecadien-1-yl]oxy]propyl ester [ACD/Index Name]
Hénicosanoate de (2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(9Z,12Z)-9,12-heptadecadienoyloxy]propyle [French] [ACD/IUPAC Name]
1-heneicosanoyl-2-(9Z,12Z-heptadecadienoyl)-glycero-3-phospho-(1'-sn-glycerol)
PG(17:2_21:0)
PG(21:0/17:2(9Z,12Z))
PG(38:2)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 812.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.6 mmHg at 25°C
Enthalpy of Vaporization: 134.5±6.0 kJ/mol
Flash Point: 445.3±37.1 °C
Index of Refraction: 1.488
Molar Refractivity: 224.4±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 3
ACD/LogP: 15.18
ACD/LogD (pH 5.5): 9.15
ACD/BCF (pH 5.5): 798466.13
ACD/KOC (pH 5.5): 62034.81
ACD/LogD (pH 7.4): 9.08
ACD/BCF (pH 7.4): 675292.75
ACD/KOC (pH 7.4): 52465.16
Polar Surface Area: 159 Å2
Polarizability: 89.0±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 779.2±3.0 cm3

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