Molecule ID: 70680334

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

Description: The molecule is a branched amino nonasaccharide comprised of a sequence of N-acetyl-alpha-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->4), (1->3), (1->4), (1->3) and (1->4), with alpha-L-fucosyl residues linked (1->3) both to the N-acetyl-alpha-D-glucosamine residue at the reducing end and the one proximal to it in the sequence. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.

SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7N=C(C)O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5N=C(C)O)[C@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3N=C(C)O)[C@H]2O)[C@@H](CO)O[C@H]1O

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

InChI: InChI=1S/C62H104N4O44/c1-14-31(78)38(85)41(88)58(94-14)107-50-29(65-18(5)76)54(93)96-25(12-72)48(50)105-61-45(92)53(35(82)22(9-69)98-61)110-57-30(66-19(6)77)51(108-59-42(89)39(86)32(79)15(2)95-59)49(26(13-73)101-57)106-62-44(91)52(34(81)21(8-68)99-62)109-56-28(64-17(4)75)37(84)46(23(10-70)100-56)104-60-43(90)40(87)47(24(11-71)102-60)103-55-27(63-16(3)74)36(83)33(80)20(7-67)97-55/h14-15,20-62,67-73,78-93H,7-13H2,1-6H3,(H,63,74)(H,64,75)(H,65,76)(H,66,77)/t14-,15-,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-,53-,54+,55+,56-,57-,58-,59-,60-,61-,62-/m0/s1

Molecular Properties:
- Polar Surface Area: 739.0 Ų
- LogP: -16.6