Molecule ID: 15541

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

Description: The molecule is a pyranobenzodioxin and antibiotic that is active against gram-negative bacteria and used (as its dihydrochloride pentahydrate) to treat gonorrhea. It is produced by the bacterium Streptomyces spectabilis. It has a role as an antimicrobial agent, a bacterial metabolite and an antibacterial drug. It is a cyclic hemiketal, a cyclic acetal, a cyclic ketone, a secondary amino compound, a pyranobenzodioxin and a secondary alcohol. It is a conjugate base of a spectinomycin(2+) and a spectinomycin(1+).

SMILES: CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O

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

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/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: -3.1