Molecule ID: 73427386

IUPAC Name: (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(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-carbamoyl-4-hydroxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-formamido-4-hydroxy-6-methyloxan-2-yl]oxy-6-carbamoyl-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 octasaccharide comprising two units, linked (1->2), of an amino tetrasaccharide, each unit consisting of 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]4O[C@H](C)[C@@H](O)[C@H](O[C@H]5O[C@H](C(=N)O)[C@H](O[C@H]6O[C@H](C(=N)O)[C@H](O[C@@H]7O[C@H](C)[C@@H](N=CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6N=C(C)O)[C@H](O)[C@H]5N=C(C)O)[C@H]4N=C(C)O)[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][=N][#Branch1][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=N][O][C@H1][Branch2][O][#Branch2][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=N][O][C@H1][Branch2][=Branch2][=N][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][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][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][Ring2][Branch1][Ring1][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][=C][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][=N][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][C@H1][Ring2][Branch2][#Branch2][O]

InChI: InChI=1S/C62H98N12O37/c1-13-23(67-11-75)33(85)39(91)61(98-13)105-44-37(89)27(71-19(7)79)58(110-49(44)53(65)94)103-43-36(88)26(70-18(6)78)57(109-48(43)52(64)93)102-41-30(74-22(10)82)60(100-16(4)32(41)84)107-46-34(86)24(68-12-76)14(2)99-62(46)106-45-38(90)28(72-20(8)80)59(111-50(45)54(66)95)104-42-35(87)25(69-17(5)77)56(108-47(42)51(63)92)101-40-29(73-21(9)81)55(96)97-15(3)31(40)83/h11-16,23-50,55-62,83-91,96H,1-10H3,(H2,63,92)(H2,64,93)(H2,65,94)(H2,66,95)(H,67,75)(H,68,76)(H,69,77)(H,70,78)(H,71,79)(H,72,80)(H,73,81)(H,74,82)/t13-,14-,15-,16-,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+,55-,56+,57+,58+,59+,60+,61+,62+/m1/s1

Molecular Properties:
- Polar Surface Area: 746.0 Ų
- LogP: -15.6