CHEBI:166556 - 3,16-Dideoxymexicanolide-3alpha-diol

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3,16-Dideoxymexicanolide-3alpha-diol
ChEBI ID CHEBI:166556
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H36O7
Net Charge 0
Average Mass 472.578
Monoisotopic Mass 472.24610
InChI InChI=1S/C27H36O7/c1-25(2)19(12-20(28)32-5)27(4)17-6-8-26(3)18(15(17)10-16(22(25)30)23(27)31)11-21(29)34-24(26)14-7-9-33-13-14/h7,9,13,16-17,19,21-22,24,29-30H,6,8,10-12H2,1-5H3/t16-,17?,19-,21?,22+,24-,26-,27-/m0/s1
InChIKey CNSUXOYAIZBGRY-UPGCXNCJSA-N
SMILES O[C@H]1C([C@@H]([C@@]2(C3C(C[C@@]1(C2=O)[H])=C4[C@](CC3)([C@@H](OC(O)C4)C=5C=COC5)C)C)CC(OC)=O)(C)C
ChEBI Ontology
Outgoing 3,16-Dideoxymexicanolide-3alpha-diol (CHEBI:166556) is a organic heterotricyclic compound (CHEBI:26979)
3,16-Dideoxymexicanolide-3alpha-diol (CHEBI:166556) is a organooxygen compound (CHEBI:36963)
IUPAC Name
methyl 2-[(1S,5S,6R,13S,14R,16S)-6-(uran-3-yl)-8,14-dihydroxy-1,5,15,15-tetramethyl-17-oxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-16-yl]acetate
Manual Xref Database
30841890 ChemSpider
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