Molecule ID: 91850575

IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,3,4,6-tetrahydroxyhexoxy]-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

Description: The molecule is a glycosyl alditol derivative consisting of N-acetyllactosamine and N-acetyl-D-galactosaminitol joined in sequence by a (1->6) glycosidic bond. It is a glycosyl alditol derivative, a glycoside and a member of acetamides. It derives from a N-acetyl-D-galactosaminitol and a N-acetyllactosamine.

SMILES: CC(O)=N[C@H]1[C@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@H](CO)N=C(C)O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O

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

InChI: InChI=1S/C22H40N2O16/c1-7(28)23-9(3-25)14(31)15(32)10(30)6-37-21-13(24-8(2)29)17(34)20(12(5-27)39-21)40-22-19(36)18(35)16(33)11(4-26)38-22/h9-22,25-27,30-36H,3-6H2,1-2H3,(H,23,28)(H,24,29)/t9-,10+,11+,12+,13+,14+,15-,16-,17+,18-,19+,20+,21+,22-/m0/s1

Molecular Properties:
- Polar Surface Area: 297.0 Ų
- LogP: -7.4