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11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,4,8-trihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-, phenylmethyl ester
SpectraBase Compound ID 6MC59ekjn4b
InChI InChI=1S/C33H36O9/c1-3-5-8-14-22(34)16-21-17-25(36)29(37)31-27(21)33(39)41-26-18-24(35)28(23(30(26)42-31)15-9-6-4-2)32(38)40-19-20-12-10-7-11-13-20/h7,10-13,17-18,35-37H,3-6,8-9,14-16,19H2,1-2H3
InChIKey REPUCVRBOPYOPS-UHFFFAOYSA-N
Mol Weight 576.6 g/mol
Molecular Formula C33H36O9
Exact Mass 576.235933 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 7gOUQkna8D2
Name 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,4,8-trihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-, phenylmethyl ester
CAS Registry Number 56484-76-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C33H36O9
InChI InChI=1S/C33H36O9/c1-3-5-8-14-22(34)16-21-17-25(36)29(37)31-27(21)33(39)41-26-18-24(35)28(23(30(26)42-31)15-9-6-4-2)32(38)40-19-20-12-10-7-11-13-20/h7,10-13,17-18,35-37H,3-6,8-9,14-16,19H2,1-2H3
InChIKey REPUCVRBOPYOPS-UHFFFAOYSA-N
Molecular Weight 576.642 g/mol
SMILES Oc1c(c(c2Oc3c(c(cc(c3O)O)CC(=O)CCCCC)C(Oc2c1)=O)CCCCC)C(OCc1ccccc1)=O
SPLASH splash10-0006-9430000000-3c6fc33bac45ccdcd292
Source of Spectrum B-28-855-0
Synonyms benzyl 3,4,8-trihydroxy-11-oxo-1-(2-oxoheptyl)-6-pentyl-11H-dibenzo[b,e][1,4]dioxepin-7-carboxylate Benzyl 3-hydroxyphysodate
Wiley ID 1408228