Molecule ID: 131801207

IUPAC Name: (2S,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5S,6S)-2-(5-aminopentoxy)-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Description: The molecule is a branched hexasaccharide derivative consisting of a linear tetrasaccharide unit of beta-L-rhamnose, beta-D-glucose, and two alpha-L-rhamnose residues, linked sequentially (1->4), (1->3) and (1->3), to the non-reducing-end alpha-L-rhamnose residue is also linked (1->2) an alpha-D-glucuronosyl-(1->6)-alpha-D-glucosyl disaccharide branch, the whole linked glycosidically to a 5-aminopentyl group. It is a hexasaccharide derivative and a glycoside.

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

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

InChI: InChI=1S/C41H71NO29/c1-11-16(44)20(48)26(54)38(63-11)67-30-14(9-43)65-40(28(56)24(30)52)69-32-18(46)13(3)64-41(68-31-17(45)12(2)62-37(29(31)57)60-8-6-4-5-7-42)34(32)71-39-27(55)21(49)19(47)15(66-39)10-61-36-25(53)22(50)23(51)33(70-36)35(58)59/h11-34,36-41,43-57H,4-10,42H2,1-3H3,(H,58,59)/t11-,12-,13-,14+,15+,16-,17-,18-,19+,20+,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34+,36-,37+,38+,39+,40-,41-/m0/s1

Molecular Properties:
- Polar Surface Area: 478.0 Ų
- LogP: -11.5