4-CHLORO-3-NITRO-BENZENESULFONIC ACID 2-[(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 XXYOTDROGUSUCC-UXLTUWBVSA-N
Smiles COc1cc(cc(OC)c1OC)[C@@H]2c3cc4OCOc4cc3[C@H](OCc5ccccc5OS(=O)(=O)c6ccc(Cl)c(c6)[N+](=O)[O-])[C@H]7COC(=O)[C@]27Cl
InChI
InChI=1S/C35H29Cl2NO13S/c1-44-29-10-19(11-30(45-2)33(29)46-3)31-21-13-27-28(50-17-49-27)14-22(21)32(23-16-48-34(39)35(23,31)37)47-15-18-6-4-5-7-26(18)51-52(42,43)20-8-9-24(36)25(12-20)38(40)41/h4-14,23,31-32H,15-17H2,1-3H3/t23-,31-,32+,35-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H29Cl2NO13S
Molecular Weight 774.57
AlogP 6.43
Hydrogen Bond Acceptor 13.0
Number of Rotational Bond 11.0
Polar Surface Area 179.25
Heavy Atoms 52.0

Cross References

Resources Reference
ChEMBL CHEMBL2252713
PubChem 76333652
CONTENTS