Molecule ID: 5462439

IUPAC Name: (2R,3R,4R,5S)-2-[(1R)-1-[(2R,3R,4R,5R)-5-[2-[(4aR,6R)-6-[(2R,3R,4R,5R)-5-[(1R)-1-[(2R,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoxy]-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethoxy]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol

Description: The molecule is a sesquiterpenoid glycoside obtained from Helminthosporium sacchari with formula C39H64O22. It is a carbobicyclic compound, a carbohydrate derivative, a sesquiterpenoid and a glycoside.

SMILES: C=C(CO[C@@H]1O[C@@H]([C@@H](CO)O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C1CC[C@]2(C)C[C@H](O[C@@H]3O[C@@H]([C@@H](CO)O[C@@H]4O[C@@H]([C@H](O)CO)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)CC(C)=C2C1

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

InChI: InChI=1S/C39H64O22/c1-14-6-17(55-36-30(53)26(49)34(61-36)22(12-43)57-38-29(52)24(47)32(59-38)20(45)10-41)8-39(3)5-4-16(7-18(14)39)15(2)13-54-35-27(50)25(48)33(60-35)21(11-42)56-37-28(51)23(46)31(58-37)19(44)9-40/h16-17,19-38,40-53H,2,4-13H2,1,3H3/t16?,17-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,39-/m1/s1

Molecular Properties:
- Polar Surface Area: 357.0 Ų
- LogP: -5.2