galnon   Click here for help

GtoPdb Ligand ID: 6118

Compound class: Synthetic organic
Comment: Please note that in the article describing its design and discovery galnon is shown as being non-isomeric [3]. This non-isomeric structure is also represented by CID 9961490.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 17
Topological polar surface area 152.76
Molecular weight 678.34
XLogP 7.86
No. Lipinski's rules broken 2
Click here for help
Canonical SMILES NCCCCC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)C(NC(=O)OCC1c2ccccc2c2c1cccc2)CC1CCCCC1
Isomeric SMILES NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC1CCCCC1
InChI InChI=1S/C40H46N4O6/c1-25-21-37(45)50-36-23-27(18-19-28(25)36)42-38(46)34(17-9-10-20-41)43-39(47)35(22-26-11-3-2-4-12-26)44-40(48)49-24-33-31-15-7-5-13-29(31)30-14-6-8-16-32(30)33/h5-8,13-16,18-19,21,23,26,33-35H,2-4,9-12,17,20,22,24,41H2,1H3,(H,42,46)(H,43,47)(H,44,48)/t34-,35-/m0/s1
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel