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-(PIPERIDIN-1-YLMETHYL)PHENOL

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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 YDEQVXFHNGXNCM-AQOWSQLLSA-N
Smiles C[C@@H]1CC[C@H]2[C@](C)(Br)C(Nc3ccc(O)c(CN4CCCCC4)c3)O[C@@H]5O[C@@]6(C)CC[C@@H]1[C@@]25OO6
InChI
InChI=1S/C27H39BrN2O5/c1-17-7-10-22-26(3,28)23(32-24-27(22)20(17)11-12-25(2,33-24)34-35-27)29-19-8-9-21(31)18(15-19)16-30-13-5-4-6-14-30/h8-9,15,17,20,22-24,29,31H,4-7,10-14,16H2,1-3H3/t17-,20+,22+,23?,24-,25-,26+,27-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H39BrN2O5
Molecular Weight 551.51
AlogP 4.77
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 72.42
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2259798
PubChem 76330044
CONTENTS