Molecule ID: 86289216

IUPAC Name: [(2S,3R,4S,6R)-3-hydroxy-2-[[(3R,5R,6S,7S,9R,11E,13S,14R)-13-hydroxy-14-[(1R)-1-hydroxyethyl]-3,5,7,9,13-pentamethyl-2,4,10-trioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-4-yl]-dimethylazanium

Description: The molecule is an organic cation that is the conjugate acid of novapikromycin, 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 novapikromycin.

SMILES: C[C@H]1C(=O)O[C@H]([C@@H](C)O)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@H](C)C1=O

SELFIES: [C][C@H1][C][=Branch1][C][=O][O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C@@][Branch1][C][C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][C][C][Ring2][Ring2][Ring2][=O]

InChI: InChI=1S/C28H47NO9/c1-14-12-15(2)24(37-27-23(33)20(29(8)9)13-16(3)36-27)17(4)22(32)18(5)26(34)38-25(19(6)30)28(7,35)11-10-21(14)31/h10-11,14-20,23-25,27,30,33,35H,12-13H2,1-9H3/p+1/b11-10+/t14-,15+,16-,17+,18-,19-,20+,23-,24+,25-,27+,28+/m1/s1

Molecular Properties:
- Polar Surface Area: 144.0 Ų
- LogP: 2.6