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5-[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid, 5tms derivative

View entire compound with spectra: 1 NMR

5-[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid, 5tms derivative
SpectraBase Compound ID I6zJnFPl08U
InChI InChI=1S/C35H68O10Si5/c1-35(45-50(14,15)16,25-30(37)42-47(5,6)7)24-29(36)41-32-31(43-48(8,9)10)28(26-39-46(2,3)4)40-34(33(32)44-49(11,12)13)38-23-22-27-20-18-17-19-21-27/h17-21,28,31-34H,22-26H2,1-16H3/t28-,31-,32+,33-,34-,35?/m1/s1
InChIKey XMAJSWIKYYZHEO-IBNNFIPWSA-N
Mol Weight 789.3 g/mol
Molecular Formula C35H68O10Si5
Exact Mass 788.365881 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2GTTL5UfSOg
Name 5-[(2R,3R,4S,5R,6R)-3,5-Dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid, 5tms derivative
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 788.365881055 u
Formula C35H68O10Si5
InChI InChI=1S/C35H68O10Si5/c1-35(45-50(14,15)16,25-30(37)42-47(5,6)7)24-29(36)41-32-31(43-48(8,9)10)28(26-39-46(2,3)4)40-34(33(32)44-49(11,12)13)38-23-22-27-20-18-17-19-21-27/h17-21,28,31-34H,22-26H2,1-16H3/t28-,31-,32+,33-,34-,35?/m1/s1
InChIKey XMAJSWIKYYZHEO-IBNNFIPWSA-N
Molecular Weight 789.344 g/mol
SMILES C(CC(CC(=O)O[C@@]1([C@]([C@@](O[C@@]([C@]1(O[Si](C)(C)C)[H])(CO[Si](C)(C)C)[H])(OCCC1=CC=CC=C1)[H])(O[Si](C)(C)C)[H])[H])(C)O[Si](C)(C)C)(=O)O[Si](C)(C)C