Molecule ID: mol36058

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)CCN(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/C44H79N3O13/c1-14-34-31(24-56-44-42(55-13)41(54-12)38(52)29(6)58-44)21-25(2)15-16-32(48)26(3)22-30(17-18-47(11)20-19-45(7)8)40(27(4)33(49)23-35(50)59-34)60-43-39(53)36(46(9)10)37(51)28(5)57-43/h15-16,21,26-31,33-34,36-44,49,51-53H,14,17-20,22-24H2,1-13H3/b16-15+,25-21+/t26-,27+,28-,29-,30+,31-,33?,34-,36+,37-,38-,39-,40-,41-,42-,43+,44-/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.61 QSARToolbox 3 » 2
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Charge States and Microspecies Visualization