Molecule ID: 73427385

IUPAC Name: (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-6-carbamoyl-5-[(2S,3R,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxyoxane-2-carboxamide

Description: The molecule is an amino tetrasaccharide comprising a 4-deoxy-4-formamido-beta-D-quinovose residue, two 2-acetamido-2-deoxy-alpha-D-galacturonamide residues and an N-acetyl-beta-D-quinovosamine residue linked in a (1->4), (1->4), (1->3) sequence.

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

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

InChI: InChI=1S/C31H50N6O19/c1-7-12(34-6-38)17(43)20(46)31(51-7)54-23-19(45)14(36-10(4)40)30(56-25(23)27(33)48)53-22-18(44)13(35-9(3)39)29(55-24(22)26(32)47)52-21-15(37-11(5)41)28(49)50-8(2)16(21)42/h6-8,12-25,28-31,42-46,49H,1-5H3,(H2,32,47)(H2,33,48)(H,34,38)(H,35,39)(H,36,40)(H,37,41)/t7-,8-,12-,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24+,25+,28-,29+,30+,31+/m1/s1

Molecular Properties:
- Polar Surface Area: 389.0 Ų
- LogP: -8.3