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[(2R,3S,4R,5S,6R)-2-(Acetyloxymethyl)-4,5-dihydroxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-3-yl] hexanoate, pentaacetate

View entire compound with spectra: 1 NMR

[(2R,3S,4R,5S,6R)-2-(Acetyloxymethyl)-4,5-dihydroxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-3-yl] hexanoate, pentaacetate
SpectraBase Compound ID 4BQMcFY3So7
InChI InChI=1S/C28H42O16/c1-8-9-10-11-24(35)44-25-23(14-37-16(3)30)43-28(27(42-20(7)34)26(25)41-19(6)33)38-13-22(40-18(5)32)21(39-17(4)31)12-36-15(2)29/h21-23,25-28H,8-14H2,1-7H3/t21-,22+,23-,25-,26+,27+,28-/m1/s1
InChIKey BQRBCGCGRWNQHP-INRWEYHGSA-N
Mol Weight 634.6 g/mol
Molecular Formula C28H42O16
Exact Mass 634.247285 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AXMr4GzvBWA
Name [(2R,3S,4R,5S,6R)-2-(Acetyloxymethyl)-4,5-dihydroxy-6-[(2S,3R)-2,3,4-trihydroxybutoxy]oxan-3-yl] hexanoate, pentaacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 634.247285256 u
Formula C28H42O16
InChI InChI=1S/C28H42O16/c1-8-9-10-11-24(35)44-25-23(14-37-16(3)30)43-28(27(42-20(7)34)26(25)41-19(6)33)38-13-22(40-18(5)32)21(39-17(4)31)12-36-15(2)29/h21-23,25-28H,8-14H2,1-7H3/t21-,22+,23-,25-,26+,27+,28-/m1/s1
InChIKey BQRBCGCGRWNQHP-INRWEYHGSA-N
SMILES [C@@]1([C@]([C@@]([C@@]([C@@](O1)(OC[C@@]([C@@](COC(=O)C)(OC(=O)C)[H])(OC(=O)C)[H])[H])(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)CCCCC)[H])(COC(C)=O)[H]