Molecule ID: mol36057
SMILES: CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN(C)CCCN(C)C)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
InChI: InChI=1S/C45H81N3O13/c1-14-35-32(25-57-45-43(56-13)42(55-12)39(53)30(6)59-45)22-26(2)16-17-33(49)27(3)23-31(18-21-48(11)20-15-19-46(7)8)41(28(4)34(50)24-36(51)60-35)61-44-40(54)37(47(9)10)38(52)29(5)58-44/h16-17,22,27-32,34-35,37-45,50,52-54H,14-15,18-21,23-25H2,1-13H3/b17-16+,26-22+/t27-,28+,29-,30-,31+,32-,34?,35-,37+,38-,39-,40-,41-,42-,43-,44+,45-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.45 | QSARToolbox | 3 » 2 |