Molecule ID: 51351675

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-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-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 six alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 6). It is an [8)-alpha-Neu5Ac-(2->]n and an amino hexasaccharide.

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@H](CO)[C@@H](O)[C@@H]6O[C@@](O)(C(=O)O)C[C@H](O)[C@H]6N=C(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][=N][=C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][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][Branch1][C][O][C@H1][Ring2][#Branch1][O][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][=Branch2][Ring2][O]

InChI: InChI=1S/C66H104N6O49/c1-19(79)67-37-25(85)7-61(110,55(98)99)116-50(37)44(93)32(14-74)111-63(57(102)103)9-27(87)39(69-21(3)81)52(118-63)46(95)34(16-76)113-65(59(106)107)11-29(89)41(71-23(5)83)54(120-65)48(97)36(18-78)115-66(60(108)109)12-30(90)42(72-24(6)84)53(121-66)47(96)35(17-77)114-64(58(104)105)10-28(88)40(70-22(4)82)51(119-64)45(94)33(15-75)112-62(56(100)101)8-26(86)38(68-20(2)80)49(117-62)43(92)31(91)13-73/h25-54,73-78,85-97,110H,7-18H2,1-6H3,(H,67,79)(H,68,80)(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/t25-,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+,61+,62+,63+,64+,65+,66+/m0/s1

Molecular Properties:
- Polar Surface Area: 905.0 Ų
- LogP: -15.8