Molecule ID: mol16244
SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCN)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChI: InChI=1S/C45H60N6O7/c1-6-41(55)23-27-24-44(40(54)58-5,35-29(13-19-50(25-27)26-41)28-11-8-9-12-32(28)48-35)31-21-30-33(22-34(31)57-4)49(3)37-43(30)15-20-51-18-10-14-42(7-2,36(43)51)38(52)45(37,56)39(53)47-17-16-46/h8-12,14,21-22,27,36-38,48,52,55-56H,6-7,13,15-20,23-26,46H2,1-5H3,(H,47,53)/t27-,36+,37-,38-,41+,42-,43-,44+,45+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.48 | Baltruschat ChEMBL | 1 » 0 |