Molecule ID: 70680307

IUPAC Name: (2R)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-6-(octadecanoylamino)hexanoic acid

Description: The molecule is a glycopeptidolipid consisting of L-lysine, to the N-2 of which is attached an N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetylmuramoyl moiety connected to the amino terminus of the dipeptide L-alanyl-D-isoglutamine, and to the N-6 of which is attached a stearoyl group. It has a role as an epitope. It is a N-acetyl-beta-D-glycosaminyl glycopeptide, a glycopeptidolipid and a glucosamine oligosaccharide.

SMILES: CCCCCCCCCCCCCCCCCC(O)=NCCCC[C@@H](N=C(O)CC[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H](C)O[C@@H]1[C@@H](N=C(C)O)[C@H](O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N=C(C)O)C(=N)O)C(=O)O

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

InChI: InChI=1S/C51H91N7O18/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-38(63)53-27-22-21-23-35(49(70)71)57-39(64)26-25-34(46(52)67)58-47(68)30(2)54-48(69)31(3)73-45-41(56-33(5)62)50(72)74-37(29-60)44(45)76-51-40(55-32(4)61)43(66)42(65)36(28-59)75-51/h30-31,34-37,40-45,50-51,59-60,65-66,72H,6-29H2,1-5H3,(H2,52,67)(H,53,63)(H,54,69)(H,55,61)(H,56,62)(H,57,64)(H,58,68)(H,70,71)/t30-,31+,34+,35+,36+,37+,40+,41+,42+,43+,44+,45+,50+,51-/m0/s1

Molecular Properties:
- Polar Surface Area: 393.0 Ų
- LogP: 2.3