Molecule ID: 86289219

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

Description: The molecule is an organic cation that is the conjugate acid of neomethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neomethymycin.

SMILES: C[C@@H]1C[C@H]([NH+](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][NH1+1][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/p+1/b10-9+/t13-,14-,15+,16-,17-,18-,19+,21-,22+,23+,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 2.8