ChemSpider 2D Image | (2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (9Z,12Z,9'Z,12'Z)bis(-9,12-octadecadienoate) | C45H81O19P3

(2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (9Z,12Z,9'Z,12'Z)bis(-9,12-octadecadienoate)

  • Molecular FormulaC45H81O19P3
  • Average mass1019.034 Da
  • Monoisotopic mass1018.458496 Da
  • ChemSpider ID24767979

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 7 defined stereocentres

More details:

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

(2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propandiyl-(9Z,12Z,9'Z,12'Z)bis(-9,12-octadecadienoat) [German] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl (9Z,12Z,9'Z,12'Z)bis(-9,12-octadecadienoate) [ACD/IUPAC Name]
(9Z,12Z,9'Z,12'Z)Bis(-9,12-octadécadiénoate) de (2R)-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyle [French] [ACD/IUPAC Name]
9,12-Octadecadienoic acid, (1R)-2-[[hydroxy[[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]methyl]ethyl ester, (9Z,12Z)- [ACD/Index Name]
[(1S,3S)-3-{[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
1,2-Di(9Z,12Z-octadecadienoyl)-rac-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)
1,2-Dilinoleoyl-rac-glycero-3-phosphoinositol-bisphosphate
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate
Phosphatidylinositol Diphosphate(18:2/18:2)
Phosphatidylinositol Diphosphate(18:2n6/18:2n6)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 1022.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 169.2±6.0 kJ/mol
Flash Point: 572.4±37.1 °C
Index of Refraction: 1.540
Molar Refractivity: 251.1±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 12.36
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 99.5±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 800.1±5.0 cm3

Click to predict properties on the Chemicalize site


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