4-FLUORO-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]-BENZAMIDE

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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 ZHCKPYQNWPXJOF-QNMIOERPSA-N
Smiles COc1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](NC(=O)c4ccc(F)cc4)c5cc6OCOc6cc25
InChI
InChI=1S/C29H26FNO8/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 C29H26FNO8
Molecular Weight 535.52
AlogP 3.71
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 CHEMBL2271137
PubChem 76334177
CONTENTS