Molecule ID: mol32906

SMILES: CC[C@]1(O)C[C@@H]2C[N@@](CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@@H]3C45CCN4CC=C[C@](CC)([C@H]45)[C@H](OC(C)=O)[C@]3(O)C(=O)OC)C2)C1

InChI: InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37-,38+,39-,42-,43+,44?,45-,46-/m0/s1

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
5.42 OCHEM 2 » 1
7.40 OCHEM 1 » 0
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Charge States and Microspecies Visualization