2-(((1S,4AS)-7-ISOPROPYL-1,4A-DIMETHYL-1,2,3,4,4A,9,10,10A-OCTAHYDROPHENANTHREN-1-YL)METHYL)-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE

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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 SCGRICSKWLGZJT-GICUAZGISA-N
Smiles CC(C)c1ccc2c(CCC3[C@@](C)(CN4C(=O)c5cccc6cccc(C4=O)c56)CCC[C@]23C)c1
InChI
InChI=1S/C32H35NO2/c1-20(2)22-12-14-26-23(18-22)13-15-27-31(3,16-7-17-32(26,27)4)19-33-29(34)24-10-5-8-21-9-6-11-25(28(21)24)30(33)35/h5-6,8-12,14,18,20,27H,7,13,15-17,19H2,1-4H3/t27?,31-,32-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H35NO2
Molecular Weight 465.63
AlogP 7.28
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 37.38
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2234773
PubChem 76307975
CONTENTS