Molecule ID: 45266783

IUPAC Name: (2S)-N-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5S,6R)-5-[[(2S)-2,4-dihydroxybutanoyl]amino]-3-[(2R,3S,4S,5S,6R)-5-[[(2S)-2,4-dihydroxybutanoyl]amino]-4-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl]-2,4-dihydroxybutanamide

Description: The molecule is an amido trisaccharide fragment which mimicks the terminus of the O-polysaccharide of Vibrio cholerae O:1, serotype Ogawa. It derives from an alpha-D-mannose.

SMILES: CO[C@@H]1[C@@H](O[C@@H]2[C@@H](O[C@H]3[C@@H](O)[C@H](N=C(O)[C@@H](O)CCO)[C@@H](C)O[C@@H]3O)O[C@H](C)[C@@H](N=C(O)[C@@H](O)CCO)[C@@H]2O)O[C@H](C)[C@@H](N=C(O)[C@@H](O)CCO)[C@@H]1O

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

InChI: InChI=1S/C31H55N3O19/c1-11-17(32-26(44)14(38)5-8-35)20(41)23(29(47)49-11)52-31-25(22(43)19(13(3)51-31)34-28(46)16(40)7-10-37)53-30-24(48-4)21(42)18(12(2)50-30)33-27(45)15(39)6-9-36/h11-25,29-31,35-43,47H,5-10H2,1-4H3,(H,32,44)(H,33,45)(H,34,46)/t11-,12-,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23+,24+,25+,29+,30-,31-/m1/s1

Molecular Properties:
- Polar Surface Area: 345.0 Ų
- LogP: -6.6