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(1R,2S,4S,5S,6R,7R,8S,9S,10S)-1,6,8-Triacetoxy-9-benzoyloxy-15-(2-methylbutyroyloxy)-2,4-dihydroxydihydro-.beta.-agarofuran

View entire compound with spectra: 1 MS (GC)

(1R,2S,4S,5S,6R,7R,8S,9S,10S)-1,6,8-Triacetoxy-9-benzoyloxy-15-(2-methylbutyroyloxy)-2,4-dihydroxydihydro-.beta.-agarofuran
SpectraBase Compound ID LuFGfLnlb3Q
InChI InChI=1S/C33H44O13/c1-9-17(2)28(38)41-16-32-25(43-19(4)35)22(37)15-31(8,40)33(32)26(44-20(5)36)23(30(6,7)46-33)24(42-18(3)34)27(32)45-29(39)21-13-11-10-12-14-21/h10-14,17,22-27,37,40H,9,15-16H2,1-8H3/t17?,22-,23-,24-,25-,26+,27+,31-,32-,33-/m0/s1
InChIKey PKGHSLPELYWQSF-MXVNIMHLSA-N
Mol Weight 648.7 g/mol
Molecular Formula C33H44O13
Exact Mass 648.278191 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID LGyjm6m1wqn
Name (1R,2S,4S,5S,6R,7R,8S,9S,10S)-1,6,8-Triacetoxy-9-benzoyloxy-15-(2-methylbutyroyloxy)-2,4-dihydroxydihydro-.beta.-agarofuran
Appearance Colorless lacquer
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C33H44O13
InChI InChI=1S/C33H44O13/c1-9-17(2)28(38)41-16-32-25(43-19(4)35)22(37)15-31(8,40)33(32)26(44-20(5)36)23(30(6,7)46-33)24(42-18(3)34)27(32)45-29(39)21-13-11-10-12-14-21/h10-14,17,22-27,37,40H,9,15-16H2,1-8H3/t17?,22-,23-,24-,25-,26+,27+,31-,32-,33-/m0/s1
InChIKey PKGHSLPELYWQSF-MXVNIMHLSA-N
Instrument Name Micromass Autospec
Ionization Type EI
Literature Reference DOI 10.1021/np0301240
Molecular Weight 648.702 g/mol
Optical Rotation [a]D25 = +10.7 (c = 0.3, CHCl3)
Reported Formula C33H44O13
SMILES O[C@@]1([C@@]23[C@@]([C@]([C@](C1)(O)[H])(OC(C)=O)[H])([C@@]([C@]([C@@]([C@]3(OC(C)=O)[H])(C(O2)(C)C)[H])(OC(C)=O)[H])(OC(c1ccccc1)=O)[H])COC(C(C)CC)=O)C
SPLASH splash10-0a4i-1910000000-1089f7438cd6eb177a65
Source of Spectrum G4-66-1049-1
Wiley ID 1881496