Molecule ID: 45266781

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

Description: The molecule is a heptasaccharide derivative corresponding to the carbohydrate portion of ganglioside GT1b. It is an amino oligosaccharide and a heptasaccharide derivative.

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](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O4)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H]1O

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

InChI: InChI=1S/C59H96N4O45/c1-15(71)60-29-19(75)5-57(54(90)91,104-45(29)33(80)22(78)8-64)103-26(12-68)37(84)47-31(62-17(3)73)21(77)7-59(106-47,56(94)95)108-49-41(88)53(100-42-27(13-69)96-50(89)39(86)38(42)85)99-28(14-70)43(49)101-51-32(63-18(4)74)44(35(82)24(10-66)97-51)102-52-40(87)48(36(83)25(11-67)98-52)107-58(55(92)93)6-20(76)30(61-16(2)72)46(105-58)34(81)23(79)9-65/h19-53,64-70,75-89H,5-14H2,1-4H3,(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,90,91)(H,92,93)(H,94,95)/t19-,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-,57+,58-,59-/m0/s1

Molecular Properties:
- Polar Surface Area: 793.0 Ų
- LogP: -15.9