(3S,8S,9S,10R,13R,14S,17R,E)-6-(-(3-CYCLOHEXYL-4-OXOTHIAZOLIDIN-2-YLIDENE)HYDRAZONO)-10,13-DIMETHYL-17-((R)-6-METHYLHEPTAN-2-YL)HEXADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-YL ACETATE

/static/temp/default.svg Search structure
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 OQOHOTPLWNLYHJ-LLJFDNLZSA-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](CC[C@]6(C)[C@H]3CC[C@]12C)OC(=O)C
InChI
InChI=1S/C38H61N3O3S/c1-24(2)11-10-12-25(3)30-15-16-31-29-22-34(39-40-36-41(35(43)23-45-36)27-13-8-7-9-14-27)33-21-28(44-26(4)42)17-19-38(33,6)32(29)18-20-37(30,31)5/h24-25,27-33H,7-23H2,1-6H3/b39-34+,40-36-/t25-,28+,29+,30-,31+,32+,33?,37-,38-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H61N3O3S
Molecular Weight 639.97
AlogP 9.22
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 96.63
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 45.0

Cross References

Resources Reference
ChEMBL CHEMBL2282759
PubChem 76330854
CONTENTS