Molecule ID: 101956571

IUPAC Name: N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-oct-7-enoxyoxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is a glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. It contains an alpha-L-Fucp-(1->2)-[alpha-D-GalpNAc-(1->3)]-beta-D-Galp-(1->3)-alpha-D-GalpNAc-yl group. It derives from an oct-7-en-1-ol.

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

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

InChI: InChI=1S/C36H62N2O20/c1-5-6-7-8-9-10-11-51-33-22(38-17(4)43)30(25(46)19(13-40)53-33)56-36-32(58-35-29(50)28(49)23(44)15(2)52-35)31(26(47)20(14-41)55-36)57-34-21(37-16(3)42)27(48)24(45)18(12-39)54-34/h5,15,18-36,39-41,44-50H,1,6-14H2,2-4H3,(H,37,42)(H,38,43)/t15-,18+,19+,20+,21+,22+,23+,24-,25-,26-,27+,28+,29-,30+,31-,32+,33-,34+,35-,36-/m0/s1

Molecular Properties:
- Polar Surface Area: 334.0 Ų
- LogP: -3.4