Molecule ID: 10464278

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

Description: The molecule is an amino oligosaccharide that is a branched tridecasaccharide in which two beta-D-Gal-(1->4)-beta-D-GlcNAc disaccharide units are linked (1->2) and (1->4) to the terminal mannose residue of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc tetrasaccharide chain, to the beta-D-mannose residue of which is also linked (1->6) a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Man trisaccharide unit. It has a role as an epitope. It is an amino oligosaccharide 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]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@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[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][=C][#Branch1][O][C@@H1][O][C@H1][Branch2][=Branch1][Ring1][C][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][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch2][P][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][#C][O][C@@H1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O][C@@H1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Ring2][Branch2][O][O][C@@H1][Ring2][#Branch2][Ring2][O]

InChI: InChI=1S/C76H127N5O56/c1-17(92)77-33-43(102)57(26(10-86)118-66(33)116)129-67-34(78-18(2)93)45(104)61(30(14-90)123-67)134-74-56(115)63(42(101)32(128-74)16-117-75-64(51(110)41(100)25(9-85)122-75)136-69-36(80-20(4)95)46(105)59(28(12-88)125-69)132-72-53(112)49(108)39(98)23(7-83)120-72)135-76-65(137-70-37(81-21(5)96)47(106)60(29(13-89)126-70)133-73-54(113)50(109)40(99)24(8-84)121-73)55(114)62(31(15-91)127-76)130-68-35(79-19(3)94)44(103)58(27(11-87)124-68)131-71-52(111)48(107)38(97)22(6-82)119-71/h22-76,82-91,97-116H,6-16H2,1-5H3,(H,77,92)(H,78,93)(H,79,94)(H,80,95)(H,81,96)/t22-,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+,52-,53-,54-,55+,56+,57-,58-,59-,60-,61-,62-,63+,64+,65+,66?,67+,68+,69+,70+,71+,72+,73+,74+,75+,76-/m1/s1

Molecular Properties:
- Polar Surface Area: 946.0 Ų
- LogP: -22.4