Molecule ID: 136041716

IUPAC Name: [(3S)-1-[[(2R,3R,4S,5R,6R)-2-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-3-ium-2-yl]amino]-5-carbamoyloxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-6-[[(3S)-3-azaniumyl-6-[[(3S)-3,6-bis(azaniumyl)hexanoyl]amino]hexanoyl]amino]-1-oxohexan-3-yl]azanium

Description: The molecule is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin D.

SMILES: [NH2+]=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]3[C@H](O)CN=C(O)[C@H]3N2)O[C@@H]1CO

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

InChI: InChI=1S/C31H58N12O10/c32-7-1-4-15(33)10-20(46)37-8-2-5-16(34)11-21(47)38-9-3-6-17(35)12-22(48)40-25-26(49)27(53-30(36)51)19(14-44)52-29(25)43-31-41-23-18(45)13-39-28(50)24(23)42-31/h15-19,23-27,29,44-45,49H,1-14,32-35H2,(H2,36,51)(H,37,46)(H,38,47)(H,39,50)(H,40,48)(H2,41,42,43)/p+5/t15-,16-,17-,18+,19+,23+,24-,25+,26-,27-,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 387.0 Ų
- LogP: -7.3