3-NITRO-N-[(5S,5AS,8AR,9R)-8-OXO-9-(3,4,5-TRIMETHOXY-PHENYL)-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL]-PHTHALAMIC ACID METHYL ESTER

/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 JKEQUZNHJONSGQ-FNJQCAKCSA-N
Smiles COC(=O)c1cccc(c1C(=O)N[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/C31H28N2O12/c1-39-22-8-14(9-23(40-2)28(22)41-3)24-16-10-20-21(45-13-44-20)11-17(16)27(18-12-43-31(36)26(18)24)32-29(34)25-15(30(35)42-4)6-5-7-19(25)33(37)38/h5-11,18,24,26-27H,12-13H2,1-4H3,(H,32,34)/t18-,24+,26-,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H28N2O12
Molecular Weight 620.56
AlogP 3.26
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 173.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2251934
PubChem 76326359
CONTENTS