WILFOSIDE C1N

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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 YUDOHRCAEPBFBO-ZNQKHRBLSA-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]3CC[C@]4(C)[C@H]5C[C@@H](OC(=O)\C=C(/C)\C(C)C)[C@]6(C)[C@](O)(CC[C@]6(O)[C@]5(O)CC=C4C3)C(=O)C)O[C@@H](C)[C@H]1O[C@H]7C[C@H](OC)[C@H](O[C@H]8C[C@@H](OC)[C@@H](O)[C@H](C)O8)[C@@H](C)O7
InChI
InChI=1S/C56H90O19/c1-28(2)29(3)21-43(58)72-42-27-41-52(9)17-16-36(22-35(52)15-18-55(41,61)56(62)20-19-54(60,34(8)57)53(42,56)10)71-44-24-38(64-12)49(31(5)68-44)74-46-26-40(66-14)51(33(7)70-46)75-47-25-39(65-13)50(32(6)69-47)73-45-23-37(63-11)48(59)30(4)67-45/h15,21,28,30-33,36-42,44-51,59-62H,16-20,22-27H2,1-14H3/b29-21+/t30-,31+,32+,33-,36-,37+,38-,39-,40-,41+,42+,44-,45-,46-,47-,48-,49+,50+,51+,52-,53+,54-,55-,56+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C56H90O19
Molecular Weight 1067.3

Cross References

Resources Reference
ChEMBL CHEMBL2228801
PubChem 76318706
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