Molecule ID: 136041719

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

Description: The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin D 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 D acid.

SMILES: N=C(O)O[C@@H]1[C@@H](O)[C@@H](N=C(O)C[C@@H]([NH3+])CCCN=C(O)C[C@@H]([NH3+])CCCN=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][Branch2][Ring2][=Branch2][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][NH3+1][C][C][C][N][=C][Branch1][C][O][C][C@@H1][Branch1][C][NH3+1][C][C][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][Ring2][S][C][O]

InChI: InChI=1S/C31H60N12O11/c32-7-1-4-15(34)10-20(46)38-8-2-5-16(35)11-21(47)39-9-3-6-17(36)12-22(48)40-25-26(49)27(54-30(37)52)19(14-44)53-28(25)43-31-41-23(18(45)13-33)24(42-31)29(50)51/h15-19,23-28,44-45,49H,1-14,32-36H2,(H2,37,52)(H,38,46)(H,39,47)(H,40,48)(H,50,51)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,28+/m0/s1

Molecular Properties:
- Polar Surface Area: 426.0 Ų
- LogP: -9.4