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

View entire compound with spectra: 1 MS (GC)

(1R,2S,4S,5S,6R,7R,8S,9S,10S)-1,2-Diacetoxy-9-benzoyloxy-15-(2-methylbutyroyloxy)-4,6,8-trihydroxydihydro-.beta.-agarofuran
SpectraBase Compound ID DqbQnPL96dc
InChI InChI=1S/C31H42O12/c1-8-16(2)26(36)39-15-30-24(41-18(4)33)20(40-17(3)32)14-29(7,38)31(30)23(35)21(28(5,6)43-31)22(34)25(30)42-27(37)19-12-10-9-11-13-19/h9-13,16,20-25,34-35,38H,8,14-15H2,1-7H3/t16?,20-,21-,22-,23+,24-,25+,29-,30-,31-/m0/s1
InChIKey VQXHGGVQKDNJCJ-WJXIHRMNSA-N
Mol Weight 606.7 g/mol
Molecular Formula C31H42O12
Exact Mass 606.267627 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID H3KWPy9MhAI
Name (1R,2S,4S,5S,6R,7R,8S,9S,10S)-1,2-Diacetoxy-9-benzoyloxy-15-(2-methylbutyroyloxy)-4,6,8-trihydroxydihydro-.beta.-agarofuran
Appearance Colorless lacquer
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H42O12
InChI InChI=1S/C31H42O12/c1-8-16(2)26(36)39-15-30-24(41-18(4)33)20(40-17(3)32)14-29(7,38)31(30)23(35)21(28(5,6)43-31)22(34)25(30)42-27(37)19-12-10-9-11-13-19/h9-13,16,20-25,34-35,38H,8,14-15H2,1-7H3/t16?,20-,21-,22-,23+,24-,25+,29-,30-,31-/m0/s1
InChIKey VQXHGGVQKDNJCJ-WJXIHRMNSA-N
Instrument Name Micromass Autospec
Ionization Type EI
Literature Reference DOI 10.1021/np0301240
Molecular Weight 606.665 g/mol
Optical Rotation [a]D25 = +5.3 (c = 0.19, CHCl3)
Reported Formula C31H42O12
SMILES O[C@]1(C[C@@]([C@@]([C@@]2([C@]11[C@@]([C@]([C@@]([C@]2(OC(c2ccccc2)=O)[H])(O)[H])(C(O1)(C)C)[H])(O)[H])COC(C(C)CC)=O)(OC(C)=O)[H])(OC(C)=O)[H])C
SPLASH splash10-0a4i-1900010000-5d814f45464361a91c11
Source of Spectrum G4-66-1049-2
Wiley ID 1881497