(4AR,4BS,6AS,7R,9AS,9BS,11AR)-7-((S)-1-HYDROXYPROPAN-2-YL)-1,4A,6A-TRIMETHYLTETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-ONE

/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 NNSRXNWUJQJDLG-BISFWGDJSA-N
Smiles CC(CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C22H37NO2/c1-14(13-24)16-6-7-17-15-5-8-19-22(3,12-10-20(25)23(19)4)18(15)9-11-21(16,17)2/h14-19,24H,5-13H2,1-4H3/t14?,15-,16+,17-,18-,19+,21+,22+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H37NO2
Molecular Weight 347.53
AlogP 3.51
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 40.54
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2298604
PubChem 15838311
SureChEMBL SCHEMBL7745355
CONTENTS