Molecule ID: 71627233

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

Description: The molecule is a hexasaccharide derivative consisting of an alpha-D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries at O-3 an beta-D-glucosyl-(1->3)-[beta-D-glucosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-D-glucosyl-(1->4)]-N-acetyl-beta-D-galactosaminyl branched pentasaccharide unit.

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

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

InChI: InChI=1S/C45H79N3O31/c1-14(55)47-22-37(77-43-31(64)28(61)24(57)16(8-49)71-43)26(59)18(10-51)69-40(22)75-35-20(12-53)74-45(33(66)30(35)63)76-36-21(13-54)73-41(79-39-27(60)19(11-52)70-42(34(39)67)68-7-5-3-4-6-46)23(48-15(2)56)38(36)78-44-32(65)29(62)25(58)17(9-50)72-44/h16-45,49-54,57-67H,3-13,46H2,1-2H3,(H,47,55)(H,48,56)/t16-,17-,18-,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-/m1/s1

Molecular Properties:
- Polar Surface Area: 539.0 Ų
- LogP: -11.0