Molecule ID: 135857546

IUPAC Name: [(4S)-6-[[(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]-4-acetamido-6-oxohexyl]azanium

Description: The molecule is the N(beta)-acetyl derivative of streptothricin F(3+); major microspecies at pH 7.3. It is a N-glycosyl compound and a member of acetamides. It derives from a streptothricin F(3+).

SMILES: CC(O)=N[C@@H](CCC[NH3+])CC(O)=N[C@@H]1[C@H](O)[C@@H](OC(=[NH2+])O)[C@@H](CO)O[C@H]1NC1=N[C@@H]2[C@H](O)CN=C(O)[C@H]2N1

SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][Branch1][C][C][C][NH3+1][C][C][Branch1][C][O][=N][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][O][C][=Branch1][C][=NH2+1][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring1][=N][N][C][=N][C@@H1][C@H1][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Ring1][Branch2][N][Ring1][O]

InChI: InChI=1S/C21H36N8O9/c1-8(31)25-9(3-2-4-22)5-12(33)26-15-16(34)17(38-20(23)36)11(7-30)37-19(15)29-21-27-13-10(32)6-24-18(35)14(13)28-21/h9-11,13-17,19,30,32,34H,2-7,22H2,1H3,(H2,23,36)(H,24,35)(H,25,31)(H,26,33)(H2,27,28,29)/p+2/t9-,10+,11+,13+,14-,15+,16-,17-,19+/m0/s1

Molecular Properties:
- Polar Surface Area: 275.0 Ų
- LogP: -5.8