Molecule ID: 45480600

IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-2,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is a branched amino pentasaccharide consisting of three alpha-L-rhamnose residues [linked sequentially (1->3) and (1->2); one at the reducing end] and two N-acetyl beta-D-glucosaminyl residues [one linked (1->3) to the reducing-end rhamnose and the other linked (1->3) to the non-reducing-end rhamnose].

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

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

InChI: InChI=1S/C34H58N2O23/c1-8-19(43)28(58-32-16(36-12(5)40)23(47)21(45)14(7-38)55-32)29(30(50)51-8)59-34-25(49)27(18(42)10(3)53-34)57-33-24(48)26(17(41)9(2)52-33)56-31-15(35-11(4)39)22(46)20(44)13(6-37)54-31/h8-10,13-34,37-38,41-50H,6-7H2,1-5H3,(H,35,39)(H,36,40)/t8-,9-,10-,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: 384.0 Ų
- LogP: -7.5