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(2R,3R,4E)-1,3-di-o-Benzoyl-2-o-methylsulfonyloctadec-4-ene-1,2,3-triol

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(2R,3R,4E)-1,3-di-o-Benzoyl-2-o-methylsulfonyloctadec-4-ene-1,2,3-triol
SpectraBase Compound ID 82M9Xb2miTn
InChI InChI=1S/C33H46O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-26-30(39-33(35)29-24-19-16-20-25-29)31(40-41(2,36)37)27-38-32(34)28-22-17-15-18-23-28/h15-26,30-31H,3-14,27H2,1-2H3/b26-21+/t30-,31-/m1/s1
InChIKey ZZGGZSJLDXDNSH-SKWHYRQJSA-N
Mol Weight 586.8 g/mol
Molecular Formula C33H46O7S
Exact Mass 586.296425 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Guax0me3U9V
Name (2R,3R,4E)-1,3-di-o-Benzoyl-2-o-methylsulfonyloctadec-4-ene-1,2,3-triol
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 586.296424988 u
Formula C33H46O7S
InChI InChI=1S/C33H46O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-26-30(39-33(35)29-24-19-16-20-25-29)31(40-41(2,36)37)27-38-32(34)28-22-17-15-18-23-28/h15-26,30-31H,3-14,27H2,1-2H3/b26-21+/t30-,31-/m1/s1
InChIKey ZZGGZSJLDXDNSH-SKWHYRQJSA-N
Molecular Weight 586.784 g/mol
SMILES [C@@](OS(=O)(=O)C)([C@](OC(=O)C=1C=CC=CC1)(\C=C\CCCCCCCCCCCCC)[H])(COC(=O)C1=CC=CC=C1)[H]