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Search term: QCAZKMDOOBRWLU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl icosanoate | C47H87O13P

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl icosanoate

  • Molecular FormulaC47H87O13P
  • Average mass891.160 Da
  • Monoisotopic mass890.588440 Da
  • ChemSpider ID113378167

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl icosanoate [ACD/IUPAC Name]
(2R)-1-[(Hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyl-icosanoat [German] [ACD/IUPAC Name]
Eicosanoic acid, (1R)-2-[[hydroxy[[(1α,2α,3α,4β,5α,6β)-2,3,4,5,6-pentahydroxycyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]methyl]ethyl ester [ACD/Index Name]
Icosanoate de (2R)-1-[(hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl)oxy]-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-propanyle [French] [ACD/IUPAC Name]
1-(9Z,12Z-octadecadienoyl)-2-eicosanoyl-glycero-3-phospho-(1'-myo-inositol)
PI(18:2(9Z,12Z)/20:0)
PI(18:2_20:0)
PI(38:2)

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

Density: 1.1±0.1 g/cm3
Boiling Point: 885.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 146.2±6.0 kJ/mol
Flash Point: 489.5±37.1 °C
Index of Refraction: 1.521
Molar Refractivity: 240.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 15.31
ACD/LogD (pH 5.5): 8.72
ACD/BCF (pH 5.5): 374484.13
ACD/KOC (pH 5.5): 35860.47
ACD/LogD (pH 7.4): 8.66
ACD/BCF (pH 7.4): 323486.91
ACD/KOC (pH 7.4): 30976.99
Polar Surface Area: 219 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 789.4±5.0 cm3

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