(4AR,4BS,6AS,7S,9AS,9BS,11AR)-4A,6A-DIMETHYL-2-OXO-N-(2,4,4-TRIMETHYLPENTAN-2-YL)HEXADECAHYDRO-1H-INDENO[5,4-F]QUINOLINE-7-CARBOXAMIDE

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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 MBFAPAHLQSRPFY-VUXVAFIBSA-N
Smiles CC(C)(C)CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1S/C27H46N2O2/c1-24(2,3)16-25(4,5)29-23(31)20-10-9-18-17-8-11-21-27(7,15-13-22(30)28-21)19(17)12-14-26(18,20)6/h17-21H,8-16H2,1-7H3,(H,28,30)(H,29,31)/t17-,18-,19-,20+,21+,26-,27+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H46N2O2
Molecular Weight 430.67
AlogP 4.64
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 31.0

Cross References

Resources Reference
ChEMBL CHEMBL2298596
PubChem 22872564
SureChEMBL SCHEMBL7617041
CONTENTS