Molecule ID: 86289220

IUPAC Name: [(2S,3R,4S,6R)-3-hydroxy-2-[[(3R,4S,5S,7R,9E,11S,12R)-11-hydroxy-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 novamethymycin, 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 novamethymycin.

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@](C)(O)[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][O][O][C@H1][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][O][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][Branch1][C][O][Ring2][Ring1][P]

InChI: InChI=1S/C25H43NO8/c1-13-11-14(2)21(33-24-20(29)18(26(7)8)12-15(3)32-24)16(4)23(30)34-22(17(5)27)25(6,31)10-9-19(13)28/h9-10,13-18,20-22,24,27,29,31H,11-12H2,1-8H3/p+1/b10-9+/t13-,14+,15-,16-,17-,18+,20-,21+,22-,24+,25+/m1/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 2.1