Molecule ID: 134716596

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

Description: The molecule is a branched amino octasaccharide comprising a linear hexasaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->4), (1->6), (1->3), (1->4) and (1->4), to the GlcNac and GalNAc residues of which are also (1->3) linked alpha-L-galactose and beta-D-galactose residues respectively. It has a role as an epitope. It is an amino octasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.

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

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

InChI: InChI=1S/C52H88N2O40/c1-11-23(63)28(68)34(74)48(81-11)93-43-22(54-13(3)62)46(86-19(9-60)41(43)91-49-35(75)29(69)24(64)14(4-55)83-49)80-10-20-27(67)42(92-50-36(76)30(70)25(65)15(5-56)84-50)21(53-12(2)61)47(88-20)94-44-26(66)16(6-57)85-52(38(44)78)90-40-18(8-59)87-51(37(77)32(40)72)89-39-17(7-58)82-45(79)33(73)31(39)71/h11,14-52,55-60,63-79H,4-10H2,1-3H3,(H,53,61)(H,54,62)/t11-,14+,15+,16+,17+,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-,52+/m0/s1

Molecular Properties:
- Polar Surface Area: 662.0 Ų
- LogP: -15.5