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1-[3-Methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone, hexaacetate

View entire compound with spectra: 1 NMR

1-[3-Methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone, hexaacetate
SpectraBase Compound ID JxTpFbSRs4e
InChI InChI=1S/C33H42O18/c1-14(34)22-10-11-23(24(12-22)41-9)50-33-31(49-21(8)40)29(47-19(6)38)27(45-17(4)36)25(51-33)13-42-32-30(48-20(7)39)28(46-18(5)37)26(15(2)43-32)44-16(3)35/h10-12,15,25-33H,13H2,1-9H3/t15-,25+,26-,27+,28+,29-,30+,31+,32+,33+/m0/s1
InChIKey KQPHIWDSMNDGJH-KCOKIURZSA-N
Mol Weight 726.7 g/mol
Molecular Formula C33H42O18
Exact Mass 726.237114 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Gic6yNAgdf1
Name 1-[3-Methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone, hexaacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 726.237114494 u
Formula C33H42O18
InChI InChI=1S/C33H42O18/c1-14(34)22-10-11-23(24(12-22)41-9)50-33-31(49-21(8)40)29(47-19(6)38)27(45-17(4)36)25(51-33)13-42-32-30(48-20(7)39)28(46-18(5)37)26(15(2)43-32)44-16(3)35/h10-12,15,25-33H,13H2,1-9H3/t15-,25+,26-,27+,28+,29-,30+,31+,32+,33+/m0/s1
InChIKey KQPHIWDSMNDGJH-KCOKIURZSA-N
Molecular Weight 726.681 g/mol
SMILES [C@]1(OC[C@@]2([C@]([C@@]([C@@](OC(=O)C)([C@](OC3=CC=C(C=C3OC)C(C)=O)(O2)[H])[H])(OC(=O)C)[H])(OC(=O)C)[H])[H])(O[C@]([C@@]([C@]([C@]1(OC(=O)C)[H])(OC(=O)C)[H])(OC(=O)C)[H])(C)[H])[H]