4-{[(1R,4S,5R,8R,9S,12R,13R)-9-BROMO-1,5,9-TRIMETHYL-11,14,15,16-TETRAOXATETRACYCLO[10.3.1.0^{4,13}.0^{8,13}]HEXADECAN-10-YL]AMINO}-2-[(DIETHYLAMINO)METHYL]PHENOL

/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 FECQSDBUOODKIM-VQOCZVFLSA-N
Smiles CCN(CC)Cc1cc(NC2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@]2(C)Br)[C@@]35OO4)ccc1O
InChI
InChI=1S/C26H39BrN2O5/c1-6-29(7-2)15-17-14-18(9-10-20(17)30)28-22-25(5,27)21-11-8-16(3)19-12-13-24(4)32-23(31-22)26(19,21)34-33-24/h9-10,14,16,19,21-23,28,30H,6-8,11-13,15H2,1-5H3/t16-,19+,21+,22?,23-,24-,25+,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H39BrN2O5
Molecular Weight 539.5
AlogP 4.55
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 72.42
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 34.0

Cross References

Resources Reference
ChEMBL CHEMBL2259797
PubChem 76315534
CONTENTS