Molecule ID: mol19155

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(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O

InChI: InChI=1S/C42H70N2O7/c1-9-48-36(38(5,6)46)28-18-25(2)33-34(50-28)35(45)40(8)30-11-10-29-37(3,4)31(12-13-41(29)24-42(30,41)15-14-39(33,40)7)51-32-21-43(16-17-49-32)26-19-44(20-26)27-22-47-23-27/h25-36,45-46H,9-24H2,1-8H3/t25-,28-,29+,30+,31+,32+,33+,34+,35+,36+,39-,40-,41-,42+/m1/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
8.50 Baltruschat ChEMBL 1 » 0
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Charge States and Microspecies Visualization