Molecule ID: 70788993

IUPAC Name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description: The molecule is a linear amino heptasaccharide comprising a sequence of alpha-sialyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, alpha-D-mannosyl, beta-D-mannosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-D-glucosamine residues linked respectively (2->6), (1->4), (1->2), (1->3), (1->4) and (1->4). It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.

SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@]5(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O5)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@@H]2O)[C@@H]1O

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

InChI: InChI=1S/C53H88N4O39/c1-13(64)54-25-17(68)5-53(52(82)83,96-43(25)29(70)18(69)6-58)84-12-24-31(72)36(77)38(79)49(90-24)92-41-22(10-62)89-48(28(35(41)76)57-16(4)67)95-45-37(78)30(71)19(7-59)87-51(45)94-44-32(73)20(8-60)86-50(39(44)80)93-42-23(11-63)88-47(27(34(42)75)56-15(3)66)91-40-21(9-61)85-46(81)26(33(40)74)55-14(2)65/h17-51,58-63,68-81H,5-12H2,1-4H3,(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,82,83)/t17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+,33+,34+,35+,36-,37-,38+,39-,40+,41+,42+,43+,44-,45-,46?,47-,48-,49-,50-,51+,53+/m0/s1

Molecular Properties:
- Polar Surface Area: 678.0 Ų
- LogP: -15.2