WILFOSIDE K1N

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key WXYGKQHQSYONAN-MRNPWORGSA-N
Smiles CO[C@@H]1C[C@H](O[C@@H]2[C@@H](C)O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](C)O[C@H](C[C@@H]3OC)O[C@@H]4[C@@H](C)O[C@H](C[C@@H]4OC)O[C@H]5CC[C@]6(C)[C@H]7C[C@@H](OC(=O)\C=C\c8ccccc8)[C@]9(C)[C@](O)(CC[C@]9(O)[C@]7(O)CC=C6C5)C(=O)C)O[C@@H](C)[C@@H]1O
InChI
InChI=1S/C58H86O19/c1-31-50(61)39(65-8)26-47(69-31)75-52-33(3)71-49(28-41(52)67-10)77-53-34(4)72-48(29-42(53)68-11)76-51-32(2)70-46(27-40(51)66-9)73-38-20-21-54(6)37(25-38)19-22-57(63)43(54)30-44(74-45(60)18-17-36-15-13-12-14-16-36)55(7)56(62,35(5)59)23-24-58(55,57)64/h12-19,31-34,38-44,46-53,61-64H,20-30H2,1-11H3/b18-17+/t31-,32+,33+,34-,38-,39+,40-,41-,42-,43+,44+,46-,47-,48-,49-,50-,51+,52+,53+,54-,55+,56-,57-,58+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H86O19
Molecular Weight 1087.29

Cross References

Resources Reference
ChEMBL CHEMBL2228798
PubChem 76307887
CONTENTS