Molecule ID: 44263869

IUPAC Name: N-[(3R,4R,5R,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2-[(3R,4R,5S,6R)-3-acetamido-5-[(3S,4R,5S,6S)-3-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5-trihydroxy-6-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Description: The molecule is an oligosaccharide derivative consisting of -D-GalNAc-ol at the reducing end with a D-GalNAc-(1->3)-D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached via a (1->3)-linkage and a L-Fuc residue attached via a (1->6)-linkage.

SMILES: CC(O)=N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@@H](OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@H](OC2O[C@H](CO)[C@H](O)[C@H](OC3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)O)[C@H]2N=C(C)O)[C@H]1N=C(C)O)[C@@H](O)[C@H](O)COC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C52H89N5O34/c1-14-31(69)39(77)41(79)51(81-14)80-13-22(68)33(71)42(21(8-58)53-16(3)63)87-50-30(57-20(7)67)45(90-49-29(56-19(6)66)44(36(74)25(11-61)85-49)89-47-27(54-17(4)64)37(75)34(72)23(9-59)83-47)43(26(12-62)86-50)88-52-46(40(78)32(70)15(2)82-52)91-48-28(55-18(5)65)38(76)35(73)24(10-60)84-48/h14-15,21-52,58-62,68-79H,8-13H2,1-7H3,(H,53,63)(H,54,64)(H,55,65)(H,56,66)(H,57,67)/t14-,15-,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37+,38+,39+,40+,41-,42+,43+,44+,45+,46-,47?,48?,49?,50?,51?,52?/m0/s1

Molecular Properties:
- Polar Surface Area: 600.0 Ų
- LogP: -12.7