Molecule ID: 46173950

IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is an aminoglycoside derived from neomycin and consisting of neamine substituted at position 3 by a 2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1->3)-beta-D-ribofuranosyl group. It is a conjugate base of a 2'''-acetyl-6'''-hydroxyneomycin C(4+).

SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C25H47N5O15/c1-6(33)30-13-18(38)16(36)10(4-31)41-24(13)44-21-11(5-32)42-25(19(21)39)45-22-14(34)7(27)2-8(28)20(22)43-23-12(29)17(37)15(35)9(3-26)40-23/h7-25,31-32,34-39H,2-5,26-29H2,1H3,(H,30,33)/t7-,8+,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 350.0 Ų
- LogP: -8.5