Molecule ID: 29029

IUPAC Name: (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide

Description: The molecule is a carbohydrate-containing antibiotic that is the semisynthetic derivative of lincomycin, a natural antibiotic. It has a role as a xenobiotic and an environmental contaminant. It is a carbohydrate-containing antibiotic, a S-glycosyl compound, a pyrrolidinecarboxamide, an organochlorine compound and a semisynthetic derivative. It derives from a lincomycin.

SMILES: CCC[C@@H]1C[C@@H](C(O)=NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1

SELFIES: [C][C][C][C@@H1][C][C@@H1][Branch2][Ring1][P][C][Branch1][C][O][=N][C][Branch1][=Branch1][C][Branch1][C][C][Cl][C@H1][O][C@H1][Branch1][Ring1][S][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][N][Branch1][C][C][C][Ring2][Ring1][Branch2]

InChI: InChI=1S/C18H33ClN2O5S/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25)/t9?,10-,11+,12?,13+,14-,15-,16-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 128.0 Ų
- LogP: 2.2