Molecule ID: mol19161
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(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChI: InChI=1S/C43H72N2O7/c1-9-49-37(39(5,6)47)29-18-26(2)34-35(51-29)36(46)41(8)31-11-10-30-38(3,4)32(12-13-42(30)25-43(31,42)15-14-40(34,41)7)52-33-22-44(16-17-50-33)19-27-20-45(21-27)28-23-48-24-28/h26-37,46-47H,9-25H2,1-8H3/t26-,29-,30+,31+,32+,33+,34+,35+,36+,37+,40-,41-,42-,43+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.80 | Baltruschat ChEMBL | 1 » 0 |