Molecule ID: 53477617

IUPAC Name: (2S)-N-[(2R,3S,4S,5S,6S)-5-[(2R,3S,4S,5S,6R)-5-[[(2S)-2,4-dihydroxybutanoyl]amino]-3-[(2R,3S,4S,5S,6R)-5-[[(2S)-2,4-dihydroxybutanoyl]amino]-3-[(2R,3S,4S,5S,6R)-5-[[(2S)-2,4-dihydroxybutanoyl]amino]-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4,6-dihydroxy-2-methyloxan-3-yl]-2,4-dihydroxybutanamide

Description: The molecule is an amino tetrasaccharide that consists of 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man residue at the non-reducing end coupled to three 4,6-dideoxy-4-(3-deoxy-L-glycero-tetronamido)-2-Me-alpha-D-Man in a linear sequence, connected by (11->2)-linkages. It derives from an alpha-D-mannose.

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

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

InChI: InChI=1S/C40H70N4O25/c1-13-22(42-34(59)18(50)6-10-46)26(54)30(37(62)63-13)67-39-32(28(56)24(15(3)65-39)44-36(61)20(52)8-12-48)69-40-31(27(55)23(16(4)66-40)43-35(60)19(51)7-11-47)68-38-29(57)25(53)21(14(2)64-38)41-33(58)17(49)5-9-45/h13-32,37-40,45-57,62H,5-12H2,1-4H3,(H,41,58)(H,42,59)(H,43,60)(H,44,61)/t13-,14-,15-,16-,17+,18+,19+,20+,21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,37+,38-,39-,40-/m1/s1

Molecular Properties:
- Polar Surface Area: 464.0 Ų
- LogP: -9.2