Molecule ID: mol19581
SMILES: CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCNCCCN(C)C)C[C@@H](C)C(=O)/C=C\C(C)=C/[C@@H]1C
InChI: InChI=1S/C36H65N3O7/c1-11-32-25(4)19-23(2)13-14-30(40)24(3)20-28(15-17-37-16-12-18-38(7)8)35(27(6)31(41)22-33(42)45-32)46-36-34(43)29(39(9)10)21-26(5)44-36/h13-14,19,24-29,31-32,34-37,41,43H,11-12,15-18,20-22H2,1-10H3/b14-13-,23-19-/t24-,25+,26-,27+,28+,29+,31?,32-,34-,35-,36+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.97 | Baltruschat ChEMBL | 3 » 2 |
| 8.88 | Baltruschat ChEMBL | 2 » 1 |
| 10.13 | Baltruschat ChEMBL | 1 » 0 |