Molecule ID: 124079397

IUPAC Name: N-[(2R,3S,4R,5S,6R)-2-[(2S,3S,4S,5R,6S)-3-acetamido-2-[(2R,3R,4R,5R,6R)-3-acetamido-2-[(2R,3R,4R,5R,6S)-6-(5-aminopentoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is a linear tetrasaccharide derivative consisting of N-acetyl-alpha-D-mannosaminyl, N-acetyl-alpha-L-fucosaminyl, N-acetyl-alpha-D-galactosaminyl and alpha-D-galactosyl residues linked sequentially (1->3), (1->3) and (1->4), and at the reducing end linked glycosidically to a 5-aminopentyl group. It is a tetrasaccharide derivative and a glycoside.

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

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

InChI: InChI=1S/C35H62N4O20/c1-13-23(46)30(58-32-20(37-14(2)43)26(49)24(47)17(10-40)54-32)21(38-15(3)44)33(53-13)59-31-22(39-16(4)45)34(55-18(11-41)25(31)48)57-29-19(12-42)56-35(28(51)27(29)50)52-9-7-5-6-8-36/h13,17-35,40-42,46-51H,5-12,36H2,1-4H3,(H,37,43)(H,38,44)(H,39,45)/t13-,17+,18+,19+,20-,21-,22+,23+,24+,25-,26+,27+,28+,29-,30-,31+,32-,33-,34+,35-/m0/s1

Molecular Properties:
- Polar Surface Area: 369.0 Ų
- LogP: -6.8