Molecule ID: 86289294

IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4S,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-2-[(2R,3R,4R,5S,6S)-2-[(1S)-1,2-dihydroxyethyl]-5,6-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is a branched amino pentasaccharide comprising an N-acetyl-D-glucosamine residue, two D-glucose residues and two L-glycero-D-manno-heptose residues, with linkages as shown.

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

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

InChI: InChI=1S/C34H59NO28/c1-7(41)35-13-17(47)14(44)10(4-38)55-31(13)63-29-26(60-32-20(50)18(48)15(45)11(5-39)56-32)22(52)24(8(42)2-36)59-34(29)61-27-23(53)30(54)58-25(9(43)3-37)28(27)62-33-21(51)19(49)16(46)12(6-40)57-33/h8-34,36-40,42-54H,2-6H2,1H3,(H,35,41)/t8-,9-,10+,11+,12+,13+,14+,15+,16+,17+,18-,19-,20+,21+,22+,23-,24+,25+,26-,27+,28+,29-,30-,31+,32+,33-,34+/m0/s1

Molecular Properties:
- Polar Surface Area: 476.0 Ų
- LogP: -10.8