ChemSpider 2D Image | (2R)-2-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyl stearate | C43H81O19P3

(2R)-2-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyl stearate

  • Molecular FormulaC43H81O19P3
  • Average mass995.013 Da
  • Monoisotopic mass994.458496 Da
  • ChemSpider ID24767938

  • 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)-2-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyl stearate [ACD/IUPAC Name]
(2R)-2-[(9Z,12Z)-9,12-Hexadecadienoyloxy]-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propylstearat [German] [ACD/IUPAC Name]
Octadecanoic acid, (2R)-3-[[hydroxy[[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-2-[[(9Z,12Z)-1-oxo-9,12-hexadecadien-1-yl]oxy]propyl ester [ACD/Index Name]
Stéarate de (2R)-2-[(9Z,12Z)-9,12-hexadecadienoyloxy]-3-[(hydroxy{[(1S,5S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propyle [French] [ACD/IUPAC Name]
[(1S,3S)-3-{[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5-trihydroxy-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
1-Octadecanoyl-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphate
1-Stearoyl-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phosphoinositol-bisphosphate
Phosphatidylinositol Diphosphate(18:0/16:2)
Phosphatidylinositol Diphosphate(18:0/16:2n4)
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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: 1009.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 166.9±6.0 kJ/mol
Flash Point: 564.3±37.1 °C
Index of Refraction: 1.531
Molar Refractivity: 242.0±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 12.34
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 2.33
ACD/KOC (pH 5.5): 1.62
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 95.9±0.5 10-24cm3
Surface Tension: 59.1±5.0 dyne/cm
Molar Volume: 781.6±5.0 cm3

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