3BETA-ACETOXYCHOLEST-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 UBFJPGYDLWMCCQ-QNYGLZOESA-N
Smiles CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C\C(=N/NC(=S)NC4CCCCC4)\C5C[C@H](CC[C@]5(C)[C@H]3CC[C@]12C)OC(=O)C
InChI
InChI=1S/C36H61N3O2S/c1-23(2)11-10-12-24(3)29-15-16-30-28-22-33(38-39-34(42)37-26-13-8-7-9-14-26)32-21-27(41-25(4)40)17-19-36(32,6)31(28)18-20-35(29,30)5/h23-24,26-32H,7-22H2,1-6H3,(H2,37,39,42)/b38-33+/t24-,27+,28+,29-,30+,31+,32?,35-,36-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H61N3O2S
Molecular Weight 599.95
AlogP 9.29
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 11.0
Polar Surface Area 94.81
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2282756
PubChem 76316272
CONTENTS