Molecule ID: mol17606
SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC
InChI: InChI=1S/C30H53N3O6/c1-20(2)23(16-22-10-11-27(38-8)28(17-22)39-15-9-14-37-7)18-25(31)26(34)19-24(21(3)4)30(36)32-13-12-29(35)33(5)6/h10-11,17,20-21,23-26,34H,9,12-16,18-19,31H2,1-8H3,(H,32,36)/t23-,24-,25-,26-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.70 | Baltruschat ChEMBL | 2 » 1 |
| 9.40 | Baltruschat ChEMBL | 1 » 0 |