Molecule ID: 5282165

IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate

Description: The molecule is a macrolide antibiotic produced by certain strains of Streptomyces narbonensis var. josamyceticus. It has a role as an antibacterial drug and a metabolite. It is a macrolide antibiotic, an aldehyde, a tertiary amino compound, a tertiary alcohol, an acetate ester, a disaccharide derivative and a glycoside.

SMILES: CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O

SELFIES: [C][O][C@@H1][C@@H1][Branch2][Branch1][Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][S][O][C@H1][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][O][Ring1][S][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring2][Ring1][O][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C][C@H1][Ring2][Branch1][Ring2][O][C][Branch1][C][C][=O]

InChI: InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1

Molecular Properties:
- Polar Surface Area: 206.0 Ų
- LogP: 2.9