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#8;1D-o-(1,2-di-o-Butanoyl-sn-(2S)-glycerol-3-o-methylphosphono)-3-(dimethylmethylenephosphonate)-2,4,5,6-o-tetrakis-(methoxymethylene)-myo-inositol

View entire compound with spectra: 2 NMR

#8;1D-o-(1,2-di-o-Butanoyl-sn-(2S)-glycerol-3-o-methylphosphono)-3-(dimethylmethylenephosphonate)-2,4,5,6-o-tetrakis-(methoxymethylene)-myo-inositol
SpectraBase Compound ID 6ZVduvxhmZs
InChI InChI=1S/C29H56O20P2/c1-10-12-22(30)41-14-21(48-23(31)13-11-2)15-47-51(33,40-9)49-29-27(44-18-36-5)25(43-17-35-4)24(42-16-34-3)26(28(29)45-19-37-6)46-20-50(32,38-7)39-8/h21,24-29H,10-20H2,1-9H3/t21-,24+,25+,26-,27-,28-,29+,51?/m1/s1
InChIKey LITTUKJORFPQNS-WTTLUXMKSA-N
Mol Weight 786.7 g/mol
Molecular Formula C29H56O20P2
Exact Mass 786.284018 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID HnsylHwEL5s
Name #8;1D-o-(1,2-di-o-Butanoyl-sn-(2S)-glycerol-3-o-methylphosphono)-3-(dimethylmethylenephosphonate)-2,4,5,6-o-tetrakis-(methoxymethylene)-myo-inositol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 786.284018179 u
Formula C29H56O20P2
InChI InChI=1S/C29H56O20P2/c1-10-12-22(30)41-14-21(48-23(31)13-11-2)15-47-51(33,40-9)49-29-27(44-18-36-5)25(43-17-35-4)24(42-16-34-3)26(28(29)45-19-37-6)46-20-50(32,38-7)39-8/h21,24-29H,10-20H2,1-9H3/t21-,24+,25+,26-,27-,28-,29+,51?/m1/s1
InChIKey LITTUKJORFPQNS-WTTLUXMKSA-N
Molecular Weight 786.695 g/mol
SMILES [C@@]1(OCOC)([C@@]([C@@]([C@@]([C@]([C@@]1(OCOC)[H])(OCOC)[H])(OCP(=O)(OC)OC)[H])(OCOC)[H])(OP(=O)(OC)OC[C@](OC(=O)CCC)(COC(=O)CCC)[H])[H])[H]