Molecule ID: mol19164
SMILES: CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChI: InChI=1S/C42H72N2O7/c1-9-48-36(38(5,6)47)28-20-26(2)33-34(50-28)35(46)40(8)30-11-10-29-37(3,4)31(12-13-41(29)25-42(30,41)15-14-39(33,40)7)51-32-24-44(17-19-49-32)23-27-21-43(22-27)16-18-45/h26-36,45-47H,9-25H2,1-8H3/t26-,28-,29+,30+,31+,32+,33+,34+,35+,36+,39-,40-,41-,42+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.60 | Baltruschat ChEMBL | 1 » 0 |