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4-[2-Hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-G]chromen-7-one, pentaacetate

View entire compound with spectra: 1 NMR

4-[2-Hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-G]chromen-7-one, pentaacetate
SpectraBase Compound ID 2jfaXQK93fV
InChI InChI=1S/C32H36O16/c1-15(33)40-13-24-28(43-17(3)35)29(44-18(4)36)30(45-19(5)37)31(47-24)48-32(6,7)25(42-16(2)34)14-41-27-20-8-9-26(38)46-23(20)12-22-21(27)10-11-39-22/h8-12,24-25,28-31H,13-14H2,1-7H3/t24-,25?,28-,29+,30-,31+/m1/s1
InChIKey UUPLETFOWHBIEV-NSANWKTLSA-N
Mol Weight 676.6 g/mol
Molecular Formula C32H36O16
Exact Mass 676.200335 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID nOzMZDKQ7B
Name 4-[2-Hydroxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]furo[3,2-G]chromen-7-one, pentaacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 676.200335063 u
Formula C32H36O16
InChI InChI=1S/C32H36O16/c1-15(33)40-13-24-28(43-17(3)35)29(44-18(4)36)30(45-19(5)37)31(47-24)48-32(6,7)25(42-16(2)34)14-41-27-20-8-9-26(38)46-23(20)12-22-21(27)10-11-39-22/h8-12,24-25,28-31H,13-14H2,1-7H3/t24-,25?,28-,29+,30-,31+/m1/s1
InChIKey UUPLETFOWHBIEV-NSANWKTLSA-N
SMILES C12=C(C=C3C(=C2OCC(C(O[C@@]2(O[C@@]([C@]([C@@]([C@]2(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])(COC(=O)C)[H])[H])(C)C)OC(=O)C)C=CC(O3)=O)OC=C1