WILFOSIDE C1GG

/static/temp/default.svg Search structure
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 KNGNAGVHOCYPAP-JBWBETJHSA-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]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](C)O8)[C@@H](C)O7
InChI
InChI=1S/C68H110O29/c1-30(2)31(3)21-47(72)92-46-27-45-64(9)17-16-38(22-37(64)15-18-67(45,79)68(80)20-19-66(78,36(8)71)65(46,68)10)89-48-23-39(81-11)57(32(4)85-48)93-49-24-40(82-12)58(33(5)86-49)94-50-25-41(83-13)59(34(6)87-50)95-51-26-42(84-14)60(35(7)88-51)96-63-56(77)54(75)61(44(29-70)91-63)97-62-55(76)53(74)52(73)43(28-69)90-62/h15,21,30,32-35,38-46,48-63,69-70,73-80H,16-20,22-29H2,1-14H3/b31-21+/t32-,33+,34-,35+,38+,39+,40+,41+,42-,43-,44-,45-,46-,48+,49+,50+,51+,52-,53+,54-,55-,56-,57-,58-,59-,60+,61-,62+,63+,64+,65-,66+,67+,68-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C68H110O29
Molecular Weight 1391.58

Cross References

Resources Reference
ChEMBL CHEMBL2228799
PubChem 76311465
CONTENTS