Molecule ID: 25245437

IUPAC Name: [(3S)-1-[[(3S,6Z,9S,12S,15S)-3-[(4S,6R)-2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-3-ium-6-yl]-6-[(carbamoylamino)methylidene]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-6-azaniumyl-1-oxohexan-3-yl]azanium

Description: The molecule is viomycin protonated to pH 7.3 It has a role as an antitubercular agent. It is a conjugate acid of a viomycin.

SMILES: N=C(O)N/C=C1\N=C(O)[C@H](CO)N=C(O)[C@H](CO)N=C(O)[C@@H](N=C(O)C[C@@H]([NH3+])CCC[NH3+])CN=C(O)[C@H]([C@H]2C[C@H](O)NC(=[NH2+])N2)N=C1O

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

InChI: InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h7,10-12,14-15,17-18,39-40,42H,1-6,8-9,26-27H2,(H,30,47)(H,32,41)(H,33,45)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/p+3/b13-7-/t10-,11+,12-,14-,15-,17-,18-/m0/s1

Molecular Properties:
- Polar Surface Area: 398.0 Ų
- LogP: -7.0