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1-Cyclohexene-1-carboxylic acid, 3,4-dihydroxy-5-[[6-o-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-.beta.-D-glucopyranosyl]oxy]-, methyl ester, (3R,4R,5R)-, pentaacetate

View entire compound with spectra: 1 NMR

1-Cyclohexene-1-carboxylic acid, 3,4-dihydroxy-5-[[6-o-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-.beta.-D-glucopyranosyl]oxy]-, methyl ester, (3R,4R,5R)-, pentaacetate
SpectraBase Compound ID HVYk5sBT4wt
InChI InChI=1S/C33H38O16/c1-17(34)43-24-14-23(32(40)41-6)15-25(28(24)44-18(2)35)48-33-31(47-21(5)38)30(46-20(4)37)29(45-19(3)36)26(49-33)16-42-27(39)13-12-22-10-8-7-9-11-22/h7-14,24-26,28-31,33H,15-16H2,1-6H3/b13-12+/t24-,25-,26-,28-,29-,30+,31-,33-/m1/s1
InChIKey PIYMMGXKAVWHEW-XOBDLKABSA-N
Mol Weight 690.7 g/mol
Molecular Formula C33H38O16
Exact Mass 690.215985 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1wh6FqxcZ35
Name 1-Cyclohexene-1-carboxylic acid, 3,4-dihydroxy-5-[[6-o-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-.beta.-D-glucopyranosyl]oxy]-, methyl ester, (3R,4R,5R)-, pentaacetate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 690.215985128 u
Formula C33H38O16
InChI InChI=1S/C33H38O16/c1-17(34)43-24-14-23(32(40)41-6)15-25(28(24)44-18(2)35)48-33-31(47-21(5)38)30(46-20(4)37)29(45-19(3)36)26(49-33)16-42-27(39)13-12-22-10-8-7-9-11-22/h7-14,24-26,28-31,33H,15-16H2,1-6H3/b13-12+/t24-,25-,26-,28-,29-,30+,31-,33-/m1/s1
InChIKey PIYMMGXKAVWHEW-XOBDLKABSA-N
SMILES C1(=C[C@]([C@]([C@@](C1)(O[C@]1([C@@]([C@]([C@@]([C@](O1)(COC(\C=C\C1=CC=CC=C1)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])(OC(C)=O)[H])[H])[H])(OC(C)=O)[H])(OC(C)=O)[H])C(=O)OC