Molecule ID: 56927894

IUPAC Name: (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-carboxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid

Description: The molecule is a linear amino trisaccharide that consists of three 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino trisaccharide.

SMILES: CC(=O)O[C@@H]1[C@@H](N=C(C)O)[C@@H](O)O[C@H](C(=O)O)[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O)[C@H](OC(C)=O)[C@H]2N=C(C)O)[C@H](OC(C)=O)[C@H]1N=C(C)O

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

InChI: InChI=1S/C30H41N3O22/c1-7(34)31-13-18(49-11(5)38)21(23(26(43)44)51-28(13)47)53-30-15(33-9(3)36)19(50-12(6)39)22(24(55-30)27(45)46)54-29-14(32-8(2)35)17(48-10(4)37)16(40)20(52-29)25(41)42/h13-24,28-30,40,47H,1-6H3,(H,31,34)(H,32,35)(H,33,36)(H,41,42)(H,43,44)(H,45,46)/t13-,14-,15-,16-,17-,18-,19-,20+,21-,22-,23+,24+,28+,29-,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 365.0 Ų
- LogP: -4.4