[[(5AS,8AS,9R)-8-OXO-9-(3,4,5-TRIMETHOXYPHENYL)-5A,6,8A,9-TETRAHYDROISOBENZOFURO[6,5-F][1,3]BENZODIOXOL-5-YLIDENE]AMINO]4-METHYLBENZENESULFONATE

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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 IPQCGYNDFFKXED-YJWCACKASA-N
Smiles COc1cc(cc(OC)c1OC)[C@H]2[C@H]3[C@H](COC3=O)\C(=N/OS(=O)(=O)c4ccc(C)cc4)\c5cc6OCOc6cc25
InChI
InChI=1S/C29H27NO10S/c1-15-5-7-17(8-6-15)41(32,33)40-30-27-19-12-22-21(38-14-39-22)11-18(19)25(26-20(27)13-37-29(26)31)16-9-23(34-2)28(36-4)24(10-16)35-3/h5-12,20,25-26H,13-14H2,1-4H3/b30-27-/t20-,25+,26+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H27NO10S
Molecular Weight 581.59
AlogP 4.39
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 7.0
Polar Surface Area 136.56
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2229970
PubChem 66560958
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