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Grandidentatin, pentaacetate
SpectraBase Compound ID BIteUaIR9QJ
InChI InChI=1S/C31H38O14/c1-17(32)38-16-26-28(41-20(4)35)29(42-21(5)36)30(31(44-26)43-25-9-7-6-8-24(25)40-19(3)34)45-27(37)15-12-22-10-13-23(14-11-22)39-18(2)33/h10-15,24-26,28-31H,6-9,16H2,1-5H3/b15-12+
InChIKey UIBYWCMJZAVRIP-NTCAYCPXSA-N
Mol Weight 634.6 g/mol
Molecular Formula C31H38O14
Exact Mass 634.226156 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DAgeRmj8yvl
Name Grandidentatin, pentaacetate
CAS Registry Number 18265-34-4
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H38O14
InChI InChI=1S/C31H38O14/c1-17(32)38-16-26-28(41-20(4)35)29(42-21(5)36)30(31(44-26)43-25-9-7-6-8-24(25)40-19(3)34)45-27(37)15-12-22-10-13-23(14-11-22)39-18(2)33/h10-15,24-26,28-31H,6-9,16H2,1-5H3/b15-12+
InChIKey UIBYWCMJZAVRIP-NTCAYCPXSA-N
Molecular Weight 634.631 g/mol
SMILES CC(=O)OCC1OC(OC2CCCCC2OC(C)=O)C(OC(=O)\C=C\c2ccc(OC(C)=O)cc2)C(OC(C)=O)C1OC(C)=O
SPLASH splash10-0005-8900000000-7bf8cdd6f56d6d246855
Source of Spectrum AD-0-1968-0
Synonyms (E)-3-(4-acetyloxyphenyl)-2-propenoic acid [4,5-diacetyloxy-2-(2-acetyloxycyclohexyl)oxy-6-(acetyloxymethyl)-3-oxanyl] ester [4,5-diacetoxy-2-(2-acetoxycyclohexoxy)-6-(acetoxymethyl)tetrahydropyran-3-yl] (E)-3-(4-acetoxyphenyl)prop-2-enoate Grandidentatin pentaacetate [4,5-diacetyloxy-2-(2-acetyloxycyclohexyl)oxy-6-(acetyloxymethyl)oxan-3-yl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate (E)-6-((2-acetoxycyclohexyl)oxy)-2-(acetoxymethyl)-5-((3-(4-acetoxyphenyl)acryloyl)oxy)tetrahydro-2H-pyran-3,4-diyl diacetate
Wiley ID 65678