Molecule ID: mol19160
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(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChI: InChI=1S/C44H74N2O6/c1-9-49-38(40(5,6)48)30-21-27(2)35-36(51-30)37(47)42(8)32-14-13-31-39(3,4)33(15-16-43(31)26-44(32,43)18-17-41(35,42)7)52-34-25-45(19-20-50-34)22-28-23-46(24-28)29-11-10-12-29/h27-38,47-48H,9-26H2,1-8H3/t27-,30-,31+,32+,33+,34+,35+,36+,37+,38+,41-,42-,43-,44+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 10.50 | Baltruschat ChEMBL | 1 » 0 |