Molecule ID: mol36055

SMILES: CC[C@H]1OC(=O)CC(O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CCN[C@H]2[C@H](O)CCC[C@@H]2O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C

InChI: InChI=1S/C37H64N2O9/c1-9-32-23(4)17-21(2)13-14-28(40)22(3)18-26(15-16-38-34-29(41)11-10-12-30(34)42)36(25(6)31(43)20-33(44)47-32)48-37-35(45)27(39(7)8)19-24(5)46-37/h13-14,17,22-27,29-32,34-38,41-43,45H,9-12,15-16,18-20H2,1-8H3/b14-13+,21-17+/t22-,23+,24-,25+,26+,27+,29-,30+,31?,32-,34+,35-,36-,37+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.56 QSARToolbox 2 » 1
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Charge States and Microspecies Visualization