4-IODO-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]NAPHTH O[2,3-D][1,3]DIOXOL-5-YL]-BENZAMIDE

/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 GNDTXEKBLDZHFD-QNMIOERPSA-N
Smiles COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4ccc(I)cc4)c5cc6OCOc6cc25
InChI
InChI=1S/C29H26INO8/c1-34-22-8-15(9-23(35-2)27(22)36-3)24-17-10-20-21(39-13-38-20)11-18(17)26(19-12-37-29(33)25(19)24)31-28(32)14-4-6-16(30)7-5-14/h4-11,19,24-26H,12-13H2,1-3H3,(H,31,32)/t19-,24+,25-,26+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H26INO8
Molecular Weight 643.42
AlogP 4.09
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 101.55
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 39.0

Cross References

Resources Reference
ChEMBL CHEMBL2270927
PubChem 76334166
CONTENTS