Molecule ID: mol21270
SMILES: CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)/C(=N\OCCN2CCOCC2)C[C@@H]13
InChI: InChI=1S/C32H42N2O9/c1-28(2)21-15-22(33-40-14-10-34-8-12-37-13-9-34)30(4)20(31(21)18-39-24(35)16-23(31)42-28)5-7-29(3)25(19-6-11-38-17-19)41-27(36)26-32(29,30)43-26/h6,11,17,20-21,23,25-26H,5,7-10,12-16,18H2,1-4H3/b33-22-/t20-,21-,23-,25-,26+,29-,30-,31+,32+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.11 | Baltruschat ChEMBL | 1 » 0 |