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Search term: 113377380 (Found by CSID)
ChemSpider 2D Image | (2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl henicosanoate | C45H85O10P

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

  • Molecular FormulaC45H85O10P
  • Average mass817.124 Da
  • Monoisotopic mass816.588013 Da
  • ChemSpider ID113377380

  • 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-octadecadienoyloxy]propyl henicosanoate [ACD/IUPAC Name]
(2R)-3-({[(2S)-2,3-Dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyl-henicosanoat [German] [ACD/IUPAC Name]
Heneicosanoic acid, (2R)-3-[[[(2S)-2,3-dihydroxypropoxy]hydroxyphosphinyl]oxy]-2-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propyl ester [ACD/Index Name]
Hénicosanoate de (2R)-3-({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)-2-[(9Z,12Z)-9,12-octadecadienoyloxy]propyle [French] [ACD/IUPAC Name]
1-heneicosanoyl-2-(9Z,12Z-octadecadienoyl)-glycero-3-phospho-(1'-sn-glycerol)
PG(18:2_21:0)
PG(21:0/18:2(9Z,12Z))
PG(39:2)

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

Density: 1.0±0.1 g/cm3
Boiling Point: 821.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.8±6.0 kJ/mol
Flash Point: 450.4±37.1 °C
Index of Refraction: 1.488
Molar Refractivity: 229.1±0.3 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 45
#Rule of 5 Violations: 3
ACD/LogP: 15.71
ACD/LogD (pH 5.5): 10.13
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 210527.33
ACD/LogD (pH 7.4): 10.05
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 178050.86
Polar Surface Area: 159 Å2
Polarizability: 90.8±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 795.7±3.0 cm3

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