Molecule ID: 91858552

IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Description: The molecule is a member of the class of neuraminic acids that is neuraminic acid attached in sequence to beta-D-galactopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl, beta-D-galactopyranosyl, and beta-D-glucopyranosyl, residues by (2->3), (1->3), (1->3) and (1->4) glycosidic linkages. The galactosyl residue attached to the neuraminic acid is glycosylated at position 4 by a beta-D-acetamidogalactosyl residue, while the other galactosiyl residue has been glycosylated at position 4 by a beta-D-galactopyranosyl-(1->3)-2-acetamido-beta-D-galactopyranosyl residue. It is a member of neuraminic acids and an octasaccharide derivative. It derives from a beta-D-GalpNAc-(1->4)-[beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->3)]-beta-D-Galp-(1->4)-beta-D-Glcp.

SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](O)[C@H](O)O[C@@H]5CO)O[C@H](CO)[C@@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4N=C(C)O)[C@@H]3N=C(C)O)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O

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

InChI: InChI=1S/C59H98N4O44/c1-14(72)60-27-18(76)5-59(58(91)92,106-48(27)31(78)19(77)6-64)107-50-42(89)57(99-26(13-71)45(50)102-52-28(61-15(2)73)36(83)32(79)20(7-65)94-52)104-47-30(63-17(4)75)54(96-23(10-68)35(47)82)105-49-41(88)56(100-43-24(11-69)93-51(90)39(86)38(43)85)98-25(12-70)44(49)101-53-29(62-16(3)74)46(34(81)22(9-67)95-53)103-55-40(87)37(84)33(80)21(8-66)97-55/h18-57,64-71,76-90H,5-13H2,1-4H3,(H,60,72)(H,61,73)(H,62,74)(H,63,75)(H,91,92)/t18-,19+,20+,21+,22+,23+,24+,25+,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-,55-,56-,57-,59-/m0/s1

Molecular Properties:
- Polar Surface Area: 757.0 Ų
- LogP: -16.3