WILFOSIDE K1GG

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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 AMKYBDCDBVYPOL-NSLQVSGISA-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\c6ccccc6)[C@]7(C)[C@](O)(CC[C@]7(O)[C@]5(O)CC=C4C3)C(=O)C)O[C@@H](C)[C@H]1O[C@H]8C[C@H](OC)[C@H](O[C@H]9C[C@@H](OC)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](C)O9)[C@@H](C)O8
InChI
InChI=1S/C70H106O29/c1-33-59(41(83-8)26-50(87-33)91-40-20-21-66(6)39(25-40)19-22-69(81)47(66)30-48(94-49(74)18-17-38-15-13-12-14-16-38)67(7)68(80,37(5)73)23-24-70(67,69)82)95-51-27-42(84-9)60(34(2)88-51)96-52-28-43(85-10)61(35(3)89-52)97-53-29-44(86-11)62(36(4)90-53)98-65-58(79)56(77)63(46(32-72)93-65)99-64-57(78)55(76)54(75)45(31-71)92-64/h12-19,33-36,40-48,50-65,71-72,75-82H,20-32H2,1-11H3/b18-17+/t33-,34+,35-,36+,40+,41+,42+,43+,44-,45-,46-,47-,48-,50+,51+,52+,53+,54-,55+,56-,57-,58-,59-,60-,61-,62+,63-,64+,65+,66+,67-,68+,69+,70-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C70H106O29
Molecular Weight 1411.57

Cross References

Resources Reference
ChEMBL CHEMBL2228797
PubChem 76329539
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