3-NITRO-BENZENESULFONIC ACID 4-[(5R,5AR,8AS,9R)-8A-CHLORO-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-YLOXYMETHYL]-PHENYL 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 MFKLFAYJQXXIOV-HFZAYPMRSA-N
Smiles COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccc(OS(=O)(=O)c6cccc(c6)[N+](=O)[O-])cc5)[C@H]7COC(=O)[C@]27Cl
InChI
InChI=1S/C35H30ClNO13S/c1-43-29-11-20(12-30(44-2)33(29)45-3)31-24-14-27-28(49-18-48-27)15-25(24)32(26-17-47-34(38)35(26,31)36)46-16-19-7-9-22(10-8-19)50-51(41,42)23-6-4-5-21(13-23)37(39)40/h4-15,26,31-32H,16-18H2,1-3H3/t26-,31-,32+,35-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H30ClNO13S
Molecular Weight 740.13
AlogP 5.77
Hydrogen Bond Acceptor 13.0
Number of Rotational Bond 11.0
Polar Surface Area 179.25
Heavy Atoms 51.0

Cross References

Resources Reference
ChEMBL CHEMBL2252705
PubChem 76308296
CONTENTS