Molecule ID: 51351661

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-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]-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 six alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 6).

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

InChI: InChI=1S/C72H116N6O49/c1-7-37(92)73-43-25(85)13-67(116,61(104)105)122-56(43)50(99)32(20-80)117-69(63(108)109)15-27(87)45(75-39(94)9-3)58(124-69)52(101)34(22-82)119-71(65(112)113)17-29(89)47(77-41(96)11-5)60(126-71)54(103)36(24-84)121-72(66(114)115)18-30(90)48(78-42(97)12-6)59(127-72)53(102)35(23-83)120-70(64(110)111)16-28(88)46(76-40(95)10-4)57(125-70)51(100)33(21-81)118-68(62(106)107)14-26(86)44(74-38(93)8-2)55(123-68)49(98)31(91)19-79/h25-36,43-60,79-91,98-103,116H,7-24H2,1-6H3,(H,73,92)(H,74,93)(H,75,94)(H,76,95)(H,77,96)(H,78,97)(H,104,105)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,43+,44+,45+,46+,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,67+,68+,69+,70+,71+,72+/m0/s1

Molecular Properties:
- Polar Surface Area: 905.0 Ų
- LogP: -13.0