Molecule ID: 5282033

IUPAC Name: (3R,4S,5S,7R,9E,11R,12S)-4-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-[(1R)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

Description: The molecule is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is an enone, a macrolide antibiotic and a monosaccharide derivative. It is a conjugate base of a neomethymycin(1+).

SMILES: C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O[C@H]2[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@@H](C)[C@@H]([C@@H](C)O)OC(=O)[C@@H]2C)O1

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

InChI: InChI=1S/C25H43NO7/c1-13-9-10-20(28)14(2)11-15(3)22(17(5)24(30)32-23(13)18(6)27)33-25-21(29)19(26(7)8)12-16(4)31-25/h9-10,13-19,21-23,25,27,29H,11-12H2,1-8H3/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 106.0 Ų
- LogP: 2.8