Molecule ID: 86289297

IUPAC Name: [(1S)-1-[(2S,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[2-aminoethoxy(hydroxy)phosphoryl]oxy-6-[(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-3-hydroxyoxan-2-yl]-2-hydroxyethyl] 2-aminoethyl hydrogen phosphate

Description: The molecule is a branched amino tetrasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, a D-glucose residue and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-3 and O-6), with linkages as shown. It is an amino tetrasaccharide and an oligosaccharide phosphate.

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](CO)OP(=O)(O)OCCN)[C@@H](O)[C@@H]2OP(=O)(O)OCCN)O[C@H](CO)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C32H61N3O29P2/c1-10(40)35-15-18(44)16(42)12(7-37)56-30(15)62-28-26(64-66(52,53)55-5-3-34)21(47)24(14(9-39)63-65(50,51)54-4-2-33)59-32(28)60-25-22(48)29(49)58-23(11(41)6-36)27(25)61-31-20(46)19(45)17(43)13(8-38)57-31/h11-32,36-39,41-49H,2-9,33-34H2,1H3,(H,35,40)(H,50,51)(H,52,53)/t11-,12+,13+,14-,15+,16+,17+,18+,19-,20+,21+,22-,23+,24+,25+,26-,27+,28-,29-,30+,31-,32+/m0/s1

Molecular Properties:
- Polar Surface Area: 520.0 Ų
- LogP: -17.3