FORMIC ACID(3AS,4R,5R)-5-(3,4,5-TRIMETHOXY-PHENYL)-3,3A,4,5-TETRAHYDRO-2,7,9-TRIOXA-1-AZA-DICYCLOPENTA[A,G]NAPHTHALEN-4-YLMETHYL 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 MWEMUHCVMVLXGW-CKJXQJPGSA-N
Smiles COc1cc(cc(OC)c1OC)[C@H]2[C@@H](COC=O)[C@@H]3CON=C3c4cc5OCOc5cc24
InChI
InChI=1S/C23H23NO8/c1-26-19-4-12(5-20(27-2)23(19)28-3)21-13-6-17-18(31-11-30-17)7-14(13)22-16(9-32-24-22)15(21)8-29-10-25/h4-7,10,15-16,21H,8-9,11H2,1-3H3/t15-,16-,21+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H23NO8
Molecular Weight 441.43
AlogP 2.58
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 7.0
Polar Surface Area 94.04
Heavy Atoms 32.0

Cross References

Resources Reference
ChEMBL CHEMBL2229874
PubChem 66561281
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