NAPHTHALEN-2-YL-ACETIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER

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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 NWKDLGADBFXXLH-HWRCDAILSA-N
Smiles COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)Cc6ccc7ccccc7c6)c8cc9OCOc9cc48
InChI
InChI=1S/C38H28N2O7/c1-43-32-15-23(14-29-36(32)40-28-9-5-4-8-27(28)39-29)34-24-16-30-31(46-19-45-30)17-25(24)37(26-18-44-38(42)35(26)34)47-33(41)13-20-10-11-21-6-2-3-7-22(21)12-20/h2-12,14-17,26,34-35,37H,13,18-19H2,1H3/t26-,34+,35-,37+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H28N2O7
Molecular Weight 624.64
AlogP 6.36
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 6.0
Polar Surface Area 106.07
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 47.0

Cross References

Resources Reference
ChEMBL CHEMBL2268876
PubChem 76312327
CONTENTS