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1D-2,6-o-bis-(Methoxymethylene)-myo-inositol-3,4,5-tris-(dibenzylphosphate)

View entire compound with spectra: 2 NMR

1D-2,6-o-bis-(Methoxymethylene)-myo-inositol-3,4,5-tris-(dibenzylphosphate)
SpectraBase Compound ID IwX3oqoM8NE
InChI InChI=1S/C52H59O17P3/c1-57-39-59-48-47(53)49(60-40-58-2)51(68-71(55,63-35-43-25-13-5-14-26-43)64-36-44-27-15-6-16-28-44)52(69-72(56,65-37-45-29-17-7-18-30-45)66-38-46-31-19-8-20-32-46)50(48)67-70(54,61-33-41-21-9-3-10-22-41)62-34-42-23-11-4-12-24-42/h3-32,47-53H,33-40H2,1-2H3/t47-,48-,49-,50+,51-,52-/m1/s1
InChIKey FSKISHWGRGEMDT-CXRPFKHQSA-N
Mol Weight 1048.9 g/mol
Molecular Formula C52H59O17P3
Exact Mass 1048.296511 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6XlJuzs4ChU
Name 1D-2,6-o-bis-(Methoxymethylene)-myo-inositol-3,4,5-tris-(dibenzylphosphate)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1048.296511417 u
Formula C52H59O17P3
InChI InChI=1S/C52H59O17P3/c1-57-39-59-48-47(53)49(60-40-58-2)51(68-71(55,63-35-43-25-13-5-14-26-43)64-36-44-27-15-6-16-28-44)52(69-72(56,65-37-45-29-17-7-18-30-45)66-38-46-31-19-8-20-32-46)50(48)67-70(54,61-33-41-21-9-3-10-22-41)62-34-42-23-11-4-12-24-42/h3-32,47-53H,33-40H2,1-2H3/t47-,48-,49-,50+,51-,52-/m1/s1
InChIKey FSKISHWGRGEMDT-CXRPFKHQSA-N
Molecular Weight 1048.948 g/mol
SMILES [C@]1(O)([C@]([C@]([C@]([C@]([C@@]1(OCOC)[H])(OP(=O)(OCC1=CC=CC=C1)OCC1=CC=CC=C1)[H])(OP(=O)(OCC1=CC=CC=C1)OCC1=CC=CC=C1)[H])(OP(=O)(OCC1=CC=CC=C1)OCC1=CC=CC=C1)[H])(OCOC)[H])[H]