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 BEESNHRGCAVCCA-SUQWISEVSA-N
Smiles COc1ccc(cc1)S(=O)(=O)Oc2ccc(CO[C@@H]3[C@H]4COC(=O)[C@]4(Cl)[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)cc2
InChI
InChI=1S/C36H33ClO12S/c1-41-22-9-11-24(12-10-22)50(39,40)49-23-7-5-20(6-8-23)17-45-33-26-16-29-28(47-19-48-29)15-25(26)32(36(37)27(33)18-46-35(36)38)21-13-30(42-2)34(44-4)31(14-21)43-3/h5-16,27,32-33H,17-19H2,1-4H3/t27-,32-,33+,36-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H33ClO12S
Molecular Weight 725.16
AlogP 5.86
Hydrogen Bond Acceptor 12.0
Number of Rotational Bond 11.0
Polar Surface Area 142.66
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2252719
PubChem 76319168