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 PPGIKGGOEWDGJM-UHFFFAOYSA-N
Smiles COc1ccc(cc1OC)C2CC(=O)C3=C(C2)OC4=C(C3c5ccc(cc5)C6C7=C(CC(CC7=O)c8ccc(OC)c(OC)c8)OC9=C6C(=O)CC(C9)c%10ccc(OC)c(OC)c%10)C(=O)CC(C4)c%11ccc(OC)c(OC)c%11
InChI
InChI=1S/C64H62O14/c1-69-47-17-13-35(25-51(47)73-5)39-21-43(65)61-55(29-39)77-56-30-40(36-14-18-48(70-2)52(26-36)74-6)22-44(66)62(56)59(61)33-9-11-34(12-10-33)60-63-45(67)23-41(37-15-19-49(71-3)53(27-37)75-7)31-57(63)78-58-32-42(24-46(68)64(58)60)38-16-20-50(72-4)54(28-38)76-8/h9-20,25-28,39-42,59-60H,21-24,29-32H2,1-8H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C64H62O14
Molecular Weight 1055.17

Cross References

Resources Reference
ChEMBL CHEMBL2234472
PubChem 71595533