Molecule ID: mol19591
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
InChI: InChI=1S/C38H72N2O12/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28/h20-33,35,41-43,45-46H,15-19H2,1-14H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.74 | QSARToolbox | 2 » 1 |
| 8.74 | OCHEM | 2 » 1 |
| 8.74 | Baltruschat ChEMBL | 2 » 1 |
| 8.74 | Baltruschat ChEMBL | 2 » 1 |
| 9.45 | Baltruschat ChEMBL | 1 » 0 |
| 9.45 | Baltruschat ChEMBL | 1 » 0 |