Molecule ID: 70698364

IUPAC Name: (2R,4R,5R,6R)-2-[(2R,4R,5R,6R)-2-[[(2R,3S,4R,5R,6R)-5-amino-6-[[(2R,3S,4R,5R,6R)-5-amino-3,4-dihydroxy-6-phosphonooxyoxan-2-yl]methoxy]-4-hydroxy-3-phosphonooxyoxan-2-yl]methoxy]-2-carboxy-6-[(1R)-1,2-dihydroxyethyl]-5-[(2S,3S,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-4-[(2R,3S,4S,5R,6R)-6-[(1S)-2-[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1-hydroxyethyl]-3,5-dihydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-phosphonooxyoxan-2-yl]oxyoxan-4-yl]oxy-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid

Description: The molecule is an amino octasaccharide made up from one alpha-D-glucose residue, three L-alpha-D-Hep residues (one of which is monophosphorylated), two alpha-Kdo residues and two monophosphorylated alpha-D-glucosamine residues (one of which is at the reducing end). It is an amino octasaccharide, a glucosamine oligosaccharide and an oligosaccharide phosphate.

SMILES: N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@@H](O[C@]4(C(=O)O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)CO)O4)[C@@H](O[C@H]4O[C@H]([C@@H](O)CO)[C@@H](OP(=O)(O)O)[C@H](O[C@H]5O[C@H]([C@@H](O)CO[C@H]6O[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5O)[C@@H]4O)[C@@H]([C@H](O)CO)O3)[C@@H](OP(=O)(O)O)[C@H](O)[C@H]2N)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C55H97N2O55P3/c56-21-26(72)25(71)19(99-47(21)112-115(92,93)94)9-96-46-22(57)27(73)41(110-113(86,87)88)20(100-46)10-97-54(52(82)83)2-17(107-55(53(84)85)1-11(63)23(69)38(108-55)13(65)4-59)42(40(109-54)15(67)6-61)104-51-35(81)44(45(111-114(89,90)91)39(103-51)14(66)5-60)106-50-34(80)43(105-49-32(78)28(74)24(70)18(7-62)98-49)33(79)37(102-50)16(68)8-95-48-31(77)29(75)30(76)36(101-48)12(64)3-58/h11-51,58-81H,1-10,56-57H2,(H,82,83)(H,84,85)(H2,86,87,88)(H2,89,90,91)(H2,92,93,94)/t11-,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-,37-,38-,39-,40-,41-,42-,43+,44-,45-,46-,47-,48+,49-,50-,51-,54-,55-/m1/s1

Molecular Properties:
- Polar Surface Area: 951.0 Ų
- LogP: -26.7