Molecule ID: mol19553
SMILES: Cc1ccc(CO[C@H]2[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCCc3c[nH]c4ccccc34)O[C@@H]2COCCCCCN)cn1
InChI: InChI=1S/C42H51N3O6/c1-31-19-20-34(25-44-31)29-48-39-38(30-46-23-12-4-11-22-43)51-42(47-24-21-35-26-45-37-18-10-9-17-36(35)37)41(50-28-33-15-7-3-8-16-33)40(39)49-27-32-13-5-2-6-14-32/h2-3,5-10,13-20,25-26,38-42,45H,4,11-12,21-24,27-30,43H2,1H3/t38-,39-,40+,41-,42-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.10 | Baltruschat ChEMBL | 2 » 1 |