PACHYELASIDE-A

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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 IYKPELJBFODWHJ-FWMZTCOGSA-N
Smiles CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]7O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]2(C[C@@H]1OC(=O)\C=C\c%10ccccc%10)C(=O)O
InChI
InChI=1S/C63H94O25/c1-58(2)23-31-30-14-15-37-60(5)19-18-38(59(3,4)36(60)17-20-62(37,7)61(30,6)21-22-63(31,57(78)79)24-39(58)84-40(68)16-13-29-11-9-8-10-12-29)85-55-51(46(74)42(70)33(26-65)82-55)88-54-49(77)50(44(72)35(28-67)81-54)86-56-52(47(75)43(71)34(27-66)83-56)87-53-48(76)45(73)41(69)32(25-64)80-53/h8-14,16,31-39,41-56,64-67,69-77H,15,17-28H2,1-7H3,(H,78,79)/b16-13+/t31-,32+,33+,34+,35+,36-,37+,38-,39-,41+,42+,43+,44+,45-,46-,47-,48+,49+,50-,51+,52+,53-,54-,55-,56-,60-,61+,62+,63+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C63H94O25
Molecular Weight 1251.41

Cross References

Resources Reference
ChEMBL CHEMBL2252212
PubChem 76326371
CONTENTS