Molecule ID: 46174017

IUPAC Name: (1S,2S,3S,4R,5R,6S)-6-amino-5-[(2S,3R,4R,5S,6R)-3-amino-6-[(1S)-1-aminoethyl]-4,5-dihydroxyoxan-2-yl]oxy-3-(methylamino)cyclohexane-1,2,4-triol

Description: The molecule is an amino cyclitol glycoside that is (1R,2S,3S,4S,5S,6R)-2-amino-1,3,4,6-tetrahydroxy-5-(methylamino)cyclohexane in which the hydroxy group at position 1 is glycosylated by a heptapyranosyl residue. It has a role as a bacterial metabolite. It is an amino cyclitol glycoside, an aminoglycoside antibiotic and an aldoheptose derivative.

SMILES: CN[C@H]1[C@H](O)[C@@H](O)[C@H](N)[C@@H](O[C@H]2O[C@H]([C@H](C)N)[C@@H](O)[C@H](O)[C@H]2N)[C@@H]1O

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

InChI: InChI=1S/C14H30N4O7/c1-3(15)12-11(23)8(20)5(17)14(24-12)25-13-4(16)7(19)9(21)6(18-2)10(13)22/h3-14,18-23H,15-17H2,1-2H3/t3-,4-,5+,6-,7-,8+,9-,10+,11-,12+,13+,14+/m0/s1

Molecular Properties:
- Polar Surface Area: 210.0 Ų
- LogP: -5.4