WILFOSIDE C1G

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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 SVKCWFDZGPCWRM-OIWFFBMYSA-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]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](C)O8)[C@@H](C)O7
InChI
InChI=1S/C62H100O24/c1-29(2)30(3)21-45(65)82-44-27-43-58(9)17-16-37(22-36(58)15-18-61(43,70)62(71)20-19-60(69,35(8)64)59(44,62)10)80-46-23-38(72-11)53(31(4)76-46)83-47-24-39(73-12)54(32(5)77-47)84-48-25-40(74-13)55(33(6)78-48)85-49-26-41(75-14)56(34(7)79-49)86-57-52(68)51(67)50(66)42(28-63)81-57/h15,21,29,31-34,37-44,46-57,63,66-71H,16-20,22-28H2,1-14H3/b30-21+/t31-,32+,33-,34+,37+,38+,39+,40+,41-,42-,43-,44-,46+,47+,48+,49+,50-,51+,52-,53-,54-,55-,56+,57+,58+,59-,60+,61+,62-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C62H100O24
Molecular Weight 1229.44

Cross References

Resources Reference
ChEMBL CHEMBL2228800
PubChem 76333203
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