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 IHKABDGNAPKJPY-HINWSCFFSA-N
Smiles COC(=O)c1ccccc1C(=O)Oc2c(OC)cc(cc2OC)[C@H]3[C@@H]4[C@H](COC4=O)[C@H](OC(=O)c5c(cccc5[N+](=O)[O-])C(=O)OC)c6cc7OCOc7cc36
InChI
InChI=1S/C39H31NO16/c1-48-28-12-18(13-29(49-2)34(28)56-37(43)20-9-6-5-8-19(20)35(41)50-3)30-22-14-26-27(54-17-53-26)15-23(22)33(24-16-52-38(44)32(24)30)55-39(45)31-21(36(42)51-4)10-7-11-25(31)40(46)47/h5-15,24,30,32-33H,16-17H2,1-4H3/t24-,30+,32-,33+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H31NO16
Molecular Weight 769.66
AlogP 5.21
Hydrogen Bond Acceptor 16.0
Number of Rotational Bond 14.0
Polar Surface Area 214.23
Heavy Atoms 56.0

Cross References

Resources Reference
ChEMBL CHEMBL2251936
PubChem 76326360