Molecule ID: 45266795

IUPAC Name: (2R,3R,4S,5R,6R)-2-[(2S,3S,4R,5R,6S)-6-[(2S,3R,4R,5S,6S)-2-[4-[(19S,21R,26R,27S)-19,21-dihydroxy-27-methoxy-26-methylnonacosyl]phenoxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl]oxy-4,5-dimethoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-(methoxymethyl)oxane-3,5-diol

Description: The molecule is a lipooligosaccharide consisting of a phenolic phthiocerol core linked to the trisaccharide 3,6-di-O-methyl-alpha-D-glucopyranosyl-(1->4)-2,3-di-O-methyl-alpha-L-rhamnopyranosyl-(1->2)-3-O-methyl-alpha-L-rhamnopyranose. It has a role as an epitope. It derives from a phenolic phthiocerol.

SMILES: CC[C@H](OC)[C@H](C)CCCC[C@@H](O)C[C@@H](O)CCCCCCCCCCCCCCCCCCc1ccc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O[C@H]3O[C@H](COC)[C@@H](O)[C@H](OC)[C@H]3O)[C@@H](OC)[C@H]2OC)cc1

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

InChI: InChI=1S/C60H108O17/c1-11-47(67-6)40(2)30-28-29-33-45(62)38-44(61)32-27-25-23-21-19-17-15-13-12-14-16-18-20-22-24-26-31-43-34-36-46(37-35-43)74-60-57(54(69-8)49(63)41(3)72-60)77-59-56(71-10)55(70-9)52(42(4)73-59)76-58-51(65)53(68-7)50(64)48(75-58)39-66-5/h34-37,40-42,44-45,47-65H,11-33,38-39H2,1-10H3/t40-,41+,42+,44+,45-,47+,48-,49+,50-,51-,52+,53+,54-,55-,56-,57-,58-,59+,60+/m1/s1

Molecular Properties:
- Polar Surface Area: 212.0 Ų
- LogP: 11.1