Molecule ID: 146014739

IUPAC Name: methyl-[(1R,3S,5R,8R,10R,11S,12R,13R,14S)-8,12,14-trihydroxy-5-methyl-11-(methylamino)-7-oxo-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-13-yl]azanium

Description: The molecule is a secondary ammonium ion derived from spectinomycin by protonation of the secondary amino group located between the two alcoholic hydroxy groups. It is a conjugate base of a spectinomycin(2+). It is a conjugate acid of a spectinomycin.

SMILES: CN[C@H]1[C@@H](O)[C@@H]([NH2+]C)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12

SELFIES: [C][N][C@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][NH2+1][C][C@H1][Branch1][C][O][C@H1][O][C@@H1][O][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][O][O][C@H1][Ring2][Ring1][Branch1][Ring1][=N]

InChI: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/p+1/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

Molecular Properties:
- Polar Surface Area: 134.0 Ų
- LogP: -3.1