Molecule ID: 86289213

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-4,5-dihydroxyoxan-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-4,6-dihydroxyoxane-2-carboxamide

Description: The molecule is an amino hexasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-beta-D-quinovose, 4-deoxy-4-formamido-beta-D-quinovose, 2-acetamido-2-deoxy-alpha-D-galacturonamide and 2-acetamido-2-deoxy-alpha-D-galacturonamide residues linked in a (1->4), (1->3), (1->2), (1->4), (1->4) sequence.

SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](C(=N)O)[C@H](O[C@@H]3O[C@H](C)[C@@H](N=CO)[C@H](O)[C@H]3O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O[C@H]4O[C@H](C(=N)O)[C@H](O[C@H]5O[C@H](C(=N)O)[C@H](O)[C@H](O)[C@H]5N=C(C)O)[C@H](O)[C@H]4N=C(C)O)[C@H]3N=C(C)O)[C@H](O)[C@H]2N=C(C)O)[C@@H](C(=N)O)O[C@@H]1O

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

InChI: InChI=1S/C47H74N10O29/c1-9-16(52-8-58)24(66)34(47(76-9)82-32-27(69)20(56-14(6)62)45(86-37(32)41(51)74)80-30-25(67)17(53-11(3)59)42(75)78-35(30)39(49)72)84-46-21(57-15(7)63)29(22(64)10(2)77-46)79-44-19(55-13(5)61)26(68)31(36(85-44)40(50)73)81-43-18(54-12(4)60)23(65)28(70)33(83-43)38(48)71/h8-10,16-37,42-47,64-70,75H,1-7H3,(H2,48,71)(H2,49,72)(H2,50,73)(H2,51,74)(H,52,58)(H,53,59)(H,54,60)(H,55,61)(H,56,62)(H,57,63)/t9-,10-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29-,30-,31-,32-,33+,34-,35+,36+,37+,42+,43+,44+,45+,46+,47+/m1/s1

Molecular Properties:
- Polar Surface Area: 610.0 Ų
- LogP: -12.8