2-(-((3S,8S,9S,10R,13R,14S,17R)-3-CHLORO-10,13-DIMETHYL-17-((R)-6-METHYLHEPTAN-2-YL)OCTAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-6(10H,12H,13H,14H,15H,16H,17H)-YLIDENE)HYDRAZONO)-3-CYCLOHEXYLTHIAZOLIDIN-4-ONE

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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 VCPDIYXHXKROGI-FIBBYFETSA-N
Smiles CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C\C(=N/N=C/4\SCC(=O)N4C5CCCCC5)\C6C[C@@H](Cl)CC[C@]6(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C36H58ClN3OS/c1-23(2)10-9-11-24(3)28-14-15-29-27-21-32(38-39-34-40(33(41)22-42-34)26-12-7-6-8-13-26)31-20-25(37)16-18-36(31,5)30(27)17-19-35(28,29)4/h23-31H,6-22H2,1-5H3/b38-32+,39-34-/t24-,25+,27+,28-,29+,30+,31?,35-,36-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H58ClN3OS
Molecular Weight 616.38
AlogP 10.04
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 70.33
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2282844
PubChem 76327203
CONTENTS