Molecule ID: mol19165
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(C6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChI: InChI=1S/C42H72N2O6/c1-11-47-36(38(7,8)46)28-20-26(4)33-34(49-28)35(45)40(10)30-13-12-29-37(5,6)31(14-15-41(29)24-42(30,41)17-16-39(33,40)9)50-32-23-43(18-19-48-32)27-21-44(22-27)25(2)3/h25-36,45-46H,11-24H2,1-10H3/t26-,28-,29+,30+,31+,32+,33+,34+,35+,36+,39-,40-,41-,42+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.60 | Baltruschat ChEMBL | 1 » 0 |