(6AR,11AS,11BR)-9-((S)-1-((2S,3R,5S)-3-HYDROXY-5-METHYLPIPERIDIN-2-YL)ETHYL)-10,11B-DIMETHYL-5,6,6A,11,11A,11B-HEXAHYDRO-3H-BENZO[A]FLUOREN-3-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 UJWZWIJPGMACBO-VFBCGHEZSA-N
Smiles C[C@H]([C@@H]1NC[C@@H](C)C[C@H]1O)c2ccc3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4Cc3c2C
InChI
InChI=1S/C27H35NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h7-10,12,15,17,22,24-26,28,30H,5-6,11,13-14H2,1-4H3/t15-,17-,22-,24-,25+,26-,27-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H35NO2
Molecular Weight 405.57
AlogP 4.87
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 49.33
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL516525
PubChem 21600052
CONTENTS