Molecule ID: 70678798

IUPAC Name: (2R,3R,4S,5R,6R)-2-[(E,2R,3R)-2-amino-25-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-18-methoxypentacos-16-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a glycosphingolipid isolated from a marine sponge Oceanapia sp. that exhibits antifungal activity against fluconazole-resistant yeast Candida glabrata with an MIC value of 30 mug/ml. It has a role as a metabolite and an antifungal agent. It is a glycosphingolipid, a dihydroxyquinoline and an ether. It derives from a beta-D-galactose.

SMILES: COC(/C=C/CCCCCCCCCCCC[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](C)N)CCCCCCCC1NCCc2cc(O)c(O)cc21

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

InChI: InChI=1S/C41H72N2O9/c1-29(42)36(51-41-40(49)39(48)38(47)37(28-44)52-41)23-19-15-10-8-6-4-3-5-7-9-12-16-20-31(50-2)21-17-13-11-14-18-22-33-32-27-35(46)34(45)26-30(32)24-25-43-33/h16,20,26-27,29,31,33,36-41,43-49H,3-15,17-19,21-25,28,42H2,1-2H3/b20-16+/t29-,31?,33?,36-,37-,38+,39+,40-,41-/m1/s1

Molecular Properties:
- Polar Surface Area: 187.0 Ų
- LogP: 7.2