(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALENE-4-CARBOXYLIC ACID BUTYLAMIDE

/static/temp/default.svg Search structure
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 PJIWYMMPSYHPEZ-IMRHEYAYSA-N
Smiles CCCCNC(=O)[C@H]1[C@@H]2CON=C2c3cc4OCOc4cc3[C@H]1c5cc(OC)c(OC)c(OC)c5
InChI
InChI=1S/C26H30N2O7/c1-5-6-7-27-26(29)23-17-12-35-28-24(17)16-11-19-18(33-13-34-19)10-15(16)22(23)14-8-20(30-2)25(32-4)21(9-14)31-3/h8-11,17,22-23H,5-7,12-13H2,1-4H3,(H,27,29)/t17-,22+,23-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H30N2O7
Molecular Weight 482.53
AlogP 3.28
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 96.84
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2229862
PubChem 66560956
CONTENTS