ChemSpider 2D Image | MFCD01861926 | C41H81O19P3


  • Molecular FormulaC41H81O19P3
  • Average mass970.992 Da
  • Monoisotopic mass970.458496 Da
  • ChemSpider ID559046
  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propandiyl-dihexadecanoat [German] [ACD/IUPAC Name]
(2R)-3-[(Hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyl dihexadecanoate [ACD/IUPAC Name]
Dihexadécanoate de (2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]-1,2-propanediyle [French] [ACD/IUPAC Name]
Hexadecanoic acid, (1R)-2-[[hydroxy[[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester [ACD/Index Name]
phosphatidyl (3,4) inositol biphosphate
(2R)-3-[(hydroxy{[(1S,2R,3R,4S,5S,6S)-2,3,6-trihydroxy-4,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl)oxy]propane-1,2-diyl dihexadecanoate
(dihydrogen phosphate) (9CI)
(phosphonooxy)cyclohexyl]oxy]phosphinyl]oxy]-1-[[(1-oxohexadecyl)oxy]methyl]ethyl ester

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

CMC_11404 [DBID]
CMC_12108 [DBID]
CMC_6569 [DBID]
CMC_9576 [DBID]
  • Miscellaneous
    • Chemical Class:

      A 1-phosphatidyl-1<stereo>D</stereo>-<stereo>myo</stereo>-inositol 3,4-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). ChEBI CHEBI:84247

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 995.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.6±6.0 kJ/mol
Flash Point: 556.1±37.1 °C
Index of Refraction: 1.522
Molar Refractivity: 232.9±0.4 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 12.31
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 41.65
ACD/KOC (pH 5.5): 12.78
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 1.51
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 332 Å2
Polarizability: 92.3±0.5 10-24cm3
Surface Tension: 58.7±5.0 dyne/cm
Molar Volume: 763.0±5.0 cm3

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