ChemSpider 2D Image | MFCD02259165 | C25H50O22P4

MFCD02259165

  • Molecular FormulaC25H50O22P4
  • Average mass826.546 Da
  • Monoisotopic mass826.174438 Da
  • ChemSpider ID21171649
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(2R)-3-{[{[(1S,2S,3R,4S,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-1,2-propandiyl-dioctanoat [German] [ACD/IUPAC Name]
(2R)-3-{[{[(1S,2S,3R,4S,5S,6S)-2,6-Dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-1,2-propanediyl dioctanoate [ACD/IUPAC Name]
1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,4,5-trisphosphate)
Dioctanoate de (2R)-3-{[{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-1,2-propanediyle [French] [ACD/IUPAC Name]
MFCD02259165
Octanoic acid, (1R)-2-[[[[(1α,2α,3α,4β,5α,6β)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy]hydroxyphosphinyl]oxy]-1-[[(1-oxooctyl)oxy]methyl]ethyl ester [ACD/Index Name]
(2R)-3-{[{[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-3,4,5-tris(phosphonooxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}propane-1,2-diyl dioctanoate
167465-37-4 [RN]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:84238
L-α-Phosphatidyl-D-myo-inositol 3,4,5-triphosphate, dioctanoyl
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

P9953_SIGMA [DBID]
  • Miscellaneous

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

Density: 1.5±0.1 g/cm3
Boiling Point: 982.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 162.3±6.0 kJ/mol
Flash Point: 548.0±37.1 °C
Index of Refraction: 1.543
Molar Refractivity: 168.8±0.4 cm3
#H bond acceptors: 22
#H bond donors: 9
#Freely Rotating Bonds: 28
#Rule of 5 Violations: 3
ACD/LogP: 2.30
ACD/LogD (pH 5.5): -6.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 388 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 75.6±5.0 dyne/cm
Molar Volume: 535.4±5.0 cm3

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