Molecule ID: mol38054
SMILES: COC12CCC3(C[C@@H]1[C@](C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5
InChI: InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3/t20-,21?,24?,26+,27?,28?,29?/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 10.00 | QSARToolbox | 0 » -1 |