4-ETHYL-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 JPYOGUSROBQWLG-FPGQYOCASA-N
Smiles CCc1ccc(cc1)S(=O)(=O)Oc2ccc(CO[C@@H]3[C@H]4COC(=O)[C@]4(Cl)[C@H](c5cc(OC)c(OC)c(OC)c5)c6cc7OCOc7cc36)cc2
InChI
InChI=1S/C37H35ClO11S/c1-5-21-8-12-25(13-9-21)50(40,41)49-24-10-6-22(7-11-24)18-45-34-27-17-30-29(47-20-48-30)16-26(27)33(37(38)28(34)19-46-36(37)39)23-14-31(42-2)35(44-4)32(15-23)43-3/h6-17,28,33-34H,5,18-20H2,1-4H3/t28-,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 CHEMBL2252718
PubChem 76308299
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