Molecule ID: 52921603

IUPAC Name: (2S)-4-[[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-amino-4-oxobutanoic acid

Description: The molecule is a glucosaminoglycan consisting of L-asparagine having the pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc attached at the N(4)-position It is a glucosamine oligosaccharide, a glucosaminoglycan and a N(4)-glycosyl-L-asparagine.

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

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

InChI: InChI=1S/C38H64N4O28/c1-9(47)40-18-23(53)30(14(6-45)63-33(18)42-17(49)3-11(39)34(60)61)68-35-19(41-10(2)48)24(54)31(15(7-46)66-35)69-38-29(59)32(70-37-28(58)26(56)21(51)13(5-44)65-37)22(52)16(67-38)8-62-36-27(57)25(55)20(50)12(4-43)64-36/h11-16,18-33,35-38,43-46,50-59H,3-8,39H2,1-2H3,(H,40,47)(H,41,48)(H,42,49)(H,60,61)/t11-,12+,13+,14+,15+,16+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27-,28-,29-,30+,31+,32-,33+,35-,36-,37+,38-/m0/s1

Molecular Properties:
- Polar Surface Area: 517.0 Ų
- LogP: -13.7