Molecule ID: 86289514

IUPAC Name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2-carboxy-4-hydroxyoxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 5). It is an [8)-alpha-Neu5Ac-(2->]n and an amino pentasaccharide.

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

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

InChI: InChI=1S/C55H87N5O41/c1-16(66)56-31-21(71)6-51(92,46(82)83)97-42(31)37(78)27(12-62)93-53(48(86)87)8-23(73)33(58-18(3)68)44(99-53)39(80)29(14-64)95-55(50(90)91)10-25(75)35(60-20(5)70)45(101-55)40(81)30(15-65)96-54(49(88)89)9-24(74)34(59-19(4)69)43(100-54)38(79)28(13-63)94-52(47(84)85)7-22(72)32(57-17(2)67)41(98-52)36(77)26(76)11-61/h21-45,61-65,71-81,92H,6-15H2,1-5H3,(H,56,66)(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,51+,52+,53+,54+,55+/m0/s1

Molecular Properties:
- Polar Surface Area: 759.0 Ų
- LogP: -13.3