CHOLEST-6-ONE CYCLOHEXYL THIOSEMICARBAZONE

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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 MISWIBISUUUBMU-IWGLVGFNSA-N
Smiles CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C\C(=N/NC(=S)NC4CCCCC4)\C5CCCC[C@]5(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C34H59N3S/c1-23(2)12-11-13-24(3)27-17-18-28-26-22-31(36-37-32(38)35-25-14-7-6-8-15-25)30-16-9-10-20-33(30,4)29(26)19-21-34(27,28)5/h23-30H,6-22H2,1-5H3,(H2,35,37,38)/b36-31+/t24-,26+,27-,28+,29+,30?,33-,34-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H59N3S
Molecular Weight 541.92
AlogP 10.15
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 68.51
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2282758
PubChem 76327196
CONTENTS