Molecule ID: 52921632

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-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]-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 five alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 5). It is an [8)-alpha-Neu5Pr-(2->]n and an amino pentasaccharide.

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@H](CO)[C@@H](O)[C@@H]5O[C@@](O)(C(=O)O)C[C@H](O)[C@H]5N=C(O)CC)(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][O][N][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][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][Branch1][C][O][C@H1][Ring2][=Branch1][#Branch2][N][=C][Branch1][C][O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Branch2][Ring2][O]

InChI: InChI=1S/C60H97N5O41/c1-6-31(77)61-36-21(71)11-56(97,51(87)88)102-47(36)42(83)27(17-67)98-58(53(91)92)13-23(73)38(63-33(79)8-3)49(104-58)44(85)29(19-69)100-60(55(95)96)15-25(75)40(65-35(81)10-5)50(106-60)45(86)30(20-70)101-59(54(93)94)14-24(74)39(64-34(80)9-4)48(105-59)43(84)28(18-68)99-57(52(89)90)12-22(72)37(62-32(78)7-2)46(103-57)41(82)26(76)16-66/h21-30,36-50,66-76,82-86,97H,6-20H2,1-5H3,(H,61,77)(H,62,78)(H,63,79)(H,64,80)(H,65,81)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)/t21-,22-,23-,24-,25-,26+,27+,28+,29+,30+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47+,48+,49+,50+,56+,57+,58+,59+,60+/m0/s1

Molecular Properties:
- Polar Surface Area: 759.0 Ų
- LogP: -11.0