(4AS,6AS,6BR,8AR,12AR,12BR,14BS,E)-METHYL 2,2,6A,6B,9,9,12A-HEPTAMETHYL-10-(2-(4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)ACETOXYIMINO)-1,2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13,14B-ICOSAHYDROPICENE-4A-CARBOXYLATE

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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 RXKJBLCHSHLMMN-IIJMYODQSA-N
Smiles COC(=O)[C@]12CCC(C)(C)C[C@H]1C3=CC[C@@H]4[C@@]5(C)CC\C(=N/OC(=O)CN6C(=O)CSC6=S)\C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC2
InChI
InChI=1S/C36H52N2O5S2/c1-31(2)15-17-36(29(41)42-8)18-16-34(6)22(23(36)19-31)9-10-25-33(5)13-12-26(32(3,4)24(33)11-14-35(25,34)7)37-43-28(40)20-38-27(39)21-45-30(38)44/h9,23-25H,10-21H2,1-8H3/b37-26+/t23-,24-,25+,33-,34+,35+,36-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H52N2O5S2
Molecular Weight 656.94
AlogP 7.5
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 6.0
Polar Surface Area 142.66
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2237350
PubChem 76333495
CONTENTS