Molecule ID: 136041717

IUPAC Name: (4S,5S)-5-[(1R)-2-azaniumyl-1-hydroxyethyl]-2-[[(2R,3R,4S,5R,6R)-3-[[(3S)-3,6-bis(azaniumyl)hexanoyl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4,5-dihydro-1H-imidazol-3-ium-4-carboxylate

Description: The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin F by protonation of the guanidino and amino groups and deprotonation of the carboxylic acid group. It is a primary aliphatic ammonium ion, a monocarboxylic acid anion and a guanidinium ion. It is a conjugate acid of a streptothricin F acid.

SMILES: N=C(O)O[C@@H]1[C@@H](O)[C@@H](N=C(O)C[C@@H]([NH3+])CCC[NH3+])[C@H](NC2=N[C@H]([C@H](O)C[NH3+])[C@@H](C(=O)O)N2)O[C@@H]1CO

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

InChI: InChI=1S/C19H36N8O9/c20-3-1-2-7(22)4-10(30)24-13-14(31)15(36-18(23)34)9(6-28)35-16(13)27-19-25-11(8(29)5-21)12(26-19)17(32)33/h7-9,11-16,28-29,31H,1-6,20-22H2,(H2,23,34)(H,24,30)(H,32,33)(H2,25,26,27)/p+3/t7-,8+,9+,11+,12-,13+,14-,15-,16+/m0/s1

Molecular Properties:
- Polar Surface Area: 312.0 Ų
- LogP: -7.6