Molecule ID: 134160276

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

Description: The molecule is a branched hexasaccharide derivative consisting of a linear pentasaccharide unit of beta-D-galactose, alpha-D-galactose, beta-L-rhamnose, beta-D-glucose and N-acetyl-beta-D-galactosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->3), to the N-acetylgalactosamine residue of which is also linked (1->4) an alpha-L-rhamnosyl residue, the whole linked glycosidically to a 5-aminopentyl group. It is a glycoside and a hexasaccharide derivative.

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

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

InChI: InChI=1S/C43H76N2O29/c1-13-21(51)25(55)29(59)39(64-13)71-34-19(12-49)68-38(63-8-6-4-5-7-44)20(45-15(3)50)35(34)72-41-31(61)28(58)33(18(11-48)69-41)70-42-32(62)36(22(52)14(2)65-42)73-43-37(27(57)24(54)17(10-47)67-43)74-40-30(60)26(56)23(53)16(9-46)66-40/h13-14,16-43,46-49,51-62H,4-12,44H2,1-3H3,(H,45,50)/t13-,14-,16+,17+,18+,19+,20+,21-,22-,23-,24-,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35+,36+,37+,38+,39-,40-,41-,42+,43+/m0/s1

Molecular Properties:
- Polar Surface Area: 490.0 Ų
- LogP: -10.0