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-[(4-ETHYLPIPERAZIN-1-YL)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 VQNRKEDSFASNPQ-NVIWCITESA-N
Smiles CCN1CCN(Cc2cc(NC3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@]3(C)Br)[C@@]46OO5)ccc2O)CC1
InChI
InChI=1S/C28H42BrN3O5/c1-5-31-12-14-32(15-13-31)17-19-16-20(7-8-22(19)33)30-24-27(4,29)23-9-6-18(2)21-10-11-26(3)35-25(34-24)28(21,23)37-36-26/h7-8,16,18,21,23-25,30,33H,5-6,9-15,17H2,1-4H3/t18-,21+,23+,24?,25-,26-,27+,28-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H42BrN3O5
Molecular Weight 580.55
AlogP 4.16
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 75.66
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 37.0

Cross References

Resources Reference
ChEMBL CHEMBL2259801
PubChem 76308337
CONTENTS