Molecule ID: 71296177

IUPAC Name: [(1R,2S,4R,5S)-5-azaniumyl-3-hydroxy-2,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]azanium

Description: The molecule is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin X. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin X.

SMILES: [NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [NH3+1][C@@H1][C][C@H1][Branch1][C][NH3+1][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]

InChI: InChI=1S/C18H34N2O13/c19-4-1-5(20)16(33-18-13(28)11(26)9(24)7(3-22)31-18)14(29)15(4)32-17-12(27)10(25)8(23)6(2-21)30-17/h4-18,21-29H,1-3,19-20H2/p+2/t4-,5+,6-,7-,8-,9-,10+,11+,12-,13-,14?,15+,16-,17-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 274.0 Ų
- LogP: -6.4