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 UTLOYCVTEIDWHM-FNJQCAKCSA-N
Smiles COC(=O)c1cccc(c1C(=O)O[C@H]2[C@H]3COC(=O)[C@@H]3[C@H](c4cc(OC)c(OC)c(OC)c4)c5cc6OCOc6cc25)[N+](=O)[O-]
InChI
InChI=1S/C31H27NO13/c1-38-22-8-14(9-23(39-2)28(22)40-3)24-16-10-20-21(44-13-43-20)11-17(16)27(18-12-42-30(34)26(18)24)45-31(35)25-15(29(33)41-4)6-5-7-19(25)32(36)37/h5-11,18,24,26-27H,12-13H2,1-4H3/t18-,24+,26-,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H27NO13
Molecular Weight 621.54
AlogP 3.9
Hydrogen Bond Acceptor 13.0
Number of Rotational Bond 10.0
Polar Surface Area 170.87
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2251842
PubChem 76329964