Molecule ID: 135563735

IUPAC Name: (4S,4aS,5aR,6S,12aR)-2-carbamoyl-4-(dimethylazaniumyl)-6,10,11a,12a-tetrahydroxy-7-iodo-6-methyl-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracen-1-olate

Description: The molecule is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxyiodtetracycline; major species at pH 7.3. It is a member of tetracyclines and an an 11a-hydroxytetracyline zwitterion. It derives from an iodtetracycline(1-).

SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3(O)C(=O)c4c(O)ccc(I)c4[C@@](C)(O)[C@H]3C[C@@H]12

SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][I][=C][Ring1][Branch2][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][S][C][C@@H1][Ring2][Ring1][#C][Ring2][Ring1][=Branch1]

InChI: InChI=1S/C22H23IN2O9/c1-20(32)10-6-7-14(25(2)3)15(27)12(18(24)30)17(29)21(7,33)19(31)22(10,34)16(28)11-9(26)5-4-8(23)13(11)20/h4-5,7,10,14,26,29,32-34H,6H2,1-3H3,(H2,24,30)/t7-,10+,14-,20-,21+,22?/m0/s1

Molecular Properties:
- Polar Surface Area: 203.0 Ų
- LogP: 0.6