Molecule ID: 86289296

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

Description: The molecule is a branched amino pentasaccharide and oligosaccharide phosphate comprising an N-acetyl-D-glucosamine residue, two D-glucose residues and two L-glycero-D-manno-heptose residues (one of which is phosphoethanolamine-substituted on O-6), with linkages as shown. It is an amino pentasaccharide 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]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][Branch2][Ring2][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][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][P][O]

InChI: InChI=1S/C36H65N2O31P/c1-9(44)38-15-19(49)16(46)11(5-40)60-33(15)68-31-28(65-34-22(52)20(50)17(47)12(6-41)61-34)24(54)27(14(8-43)69-70(57,58)59-3-2-37)64-36(31)66-29-25(55)32(56)63-26(10(45)4-39)30(29)67-35-23(53)21(51)18(48)13(7-42)62-35/h10-36,39-43,45-56H,2-8,37H2,1H3,(H,38,44)(H,57,58)/t10-,11+,12+,13+,14-,15+,16+,17+,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: 538.0 Ų
- LogP: -15.1