(4AR,4BS,6AS,7S,9AS,9BS,11AR)-7-(4,4-DIMETHYL-4,5-DIHYDROOXAZOL-2-YL)-1,4A,6A-TRIMETHYLTETRADECAHYDRO-1H-INDENO[5,4-F]QUINOLIN-2(3H)-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 KYTWLZPAXXXAGY-GXESYUSNSA-N
Smiles CN1[C@@H]2CC[C@H]3[C@@H]4CC[C@H](C5=NC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O
InChI
InChI=1S/C24H38N2O2/c1-22(2)14-28-21(25-22)18-8-7-16-15-6-9-19-24(4,13-11-20(27)26(19)5)17(15)10-12-23(16,18)3/h15-19H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,23-,24+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H38N2O2
Molecular Weight 386.57
AlogP 3.78
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 41.9
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 28.0

Cross References

Resources Reference
ChEMBL CHEMBL2298581
PubChem 76309648
CONTENTS