4-ETHYL-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 LBOHCBVKIQDTTH-HUOLIWOMSA-N
Smiles CCc1ccc(cc1)S(=O)(=O)Oc2ccccc2CO[C@@H]3[C@H]4COC(=O)[C@]4(Cl)[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36
InChI
InChI=1S/C37H35ClO11S/c1-5-21-10-12-24(13-11-21)50(40,41)49-28-9-7-6-8-22(28)18-45-34-26-17-30-29(47-20-48-30)16-25(26)33(37(38)27(34)19-46-36(37)39)23-14-31(42-2)35(44-4)32(15-23)43-3/h6-17,27,33-34H,5,18-20H2,1-4H3/t27-,33-,34+,37-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H35ClO11S
Molecular Weight 723.19
AlogP 6.81
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 11.0
Polar Surface Area 133.43
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2252709
PubChem 76333651
CONTENTS