Molecule ID: 91856538

IUPAC Name: [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5S)-5-acetamido-2,6-dihydroxy-1-sulfooxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate

Description: The molecule is an amino pentasaccharide that is 2-acetamido-2-deoxy-6-O-sulfo-D-glucitol which has been glycosylated at positions 3 and 4 by 6-deoxy-alpha-L-galactopyranosyl and 6-O-sulfo-beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-6-O-sulfo-beta-D-glucopyranosyl-(1->3)-beta-D-galactopyranosyl groups, respectively. It is an oligosaccharide sulfate, an amino pentasaccharide and a member of acetamides.

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

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

InChI: InChI=1S/C34H60N2O34S3/c1-9-18(42)22(46)24(48)32(63-9)67-27(12(4-37)35-10(2)39)28(13(41)6-60-71(51,52)53)68-34-26(50)30(20(44)14(5-38)64-34)70-31-17(36-11(3)40)21(45)29(16(66-31)8-62-73(57,58)59)69-33-25(49)23(47)19(43)15(65-33)7-61-72(54,55)56/h9,12-34,37-38,41-50H,4-8H2,1-3H3,(H,35,39)(H,36,40)(H,51,52,53)(H,54,55,56)(H,57,58,59)/t9-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21+,22+,23-,24-,25+,26+,27+,28+,29+,30-,31-,32-,33-,34-/m0/s1

Molecular Properties:
- Polar Surface Area: 591.0 Ų
- LogP: -11.7