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2,3,4,5,6-PENTA-O-BENZYL-MYO-INOSITOL-1-[(S)-3,4-DIPALMITOYLOXYBUTYL]-SULFONATE
SpectraBase Compound ID G3BYrJ1tL1
InChI InChI=1S/C77H110O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-42-54-70(78)82-63-69(88-71(79)55-43-26-24-22-20-18-16-14-12-10-8-6-4-2)56-57-90(80,81)89-77-75(86-61-67-50-38-30-39-51-67)73(84-59-65-46-34-28-35-47-65)72(83-58-64-44-32-27-33-45-64)74(85-60-66-48-36-29-37-49-66)76(77)87-62-68-52-40-31-41-53-68/h27-41,44-53,69,72-77H,3-26,42-43,54-63H2,1-2H3/t69?,72-,73-,74+,75+,76-,77+
InChIKey MXASZLJTKMPNMQ-FNHPJLSSSA-N
Mol Weight 1259.8 g/mol
Molecular Formula C77H110O12S
Exact Mass 1258.7718 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EsfC6wOmAzV
Name 2,3,4,5,6-PENTA-O-BENZYL-MYO-INOSITOL-1-[(S)-3,4-DIPALMITOYLOXYBUTYL]-SULFONATE
Compound Number 5C
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C77H110O12S
InChI InChI=1S/C77H110O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-42-54-70(78)82-63-69(88-71(79)55-43-26-24-22-20-18-16-14-12-10-8-6-4-2)56-57-90(80,81)89-77-75(86-61-67-50-38-30-39-51-67)73(84-59-65-46-34-28-35-47-65)72(83-58-64-44-32-27-33-45-64)74(85-60-66-48-36-29-37-49-66)76(77)87-62-68-52-40-31-41-53-68/h27-41,44-53,69,72-77H,3-26,42-43,54-63H2,1-2H3/t69?,72-,73-,74+,75+,76-,77+
InChIKey MXASZLJTKMPNMQ-FNHPJLSSSA-N
Literature Reference Author C.J.J.ELLE,C.E.DREEF,D.M.BROUNTS,G.A.VANDERMAREL,J.H.VANBOOM
Literature Reference Citation REC.TR.CH.P.-B.,110,92(1991)
Literature Reference DOI 10.1002/recl.19911100307
Molecular Weight 1259.773 g/mol
Solvent CDCl3
Source File Reference UWTS1641