Molecule ID: 52921631

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

Description: The molecule is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of four alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 4). It is an [8)-alpha-Neu5Pr-(2->]n and an amino tetrasaccharide.

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

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

InChI: InChI=1S/C48H78N4O33/c1-5-25(62)49-29-17(57)9-45(78,41(70)71)82-38(29)34(67)22(14-54)79-47(43(74)75)11-19(59)31(51-27(64)7-3)40(84-47)36(69)24(16-56)81-48(44(76)77)12-20(60)32(52-28(65)8-4)39(85-48)35(68)23(15-55)80-46(42(72)73)10-18(58)30(50-26(63)6-2)37(83-46)33(66)21(61)13-53/h17-24,29-40,53-61,66-69,78H,5-16H2,1-4H3,(H,49,62)(H,50,63)(H,51,64)(H,52,65)(H,70,71)(H,72,73)(H,74,75)(H,76,77)/t17-,18-,19-,20-,21+,22+,23+,24+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,45+,46+,47+,48+/m0/s1

Molecular Properties:
- Polar Surface Area: 613.0 Ų
- LogP: -9.0