Molecule ID: 46224580

IUPAC Name: N-[(2R)-1-[[(2R,3R)-3-[(3R,4R,5S,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-[[(2R)-1-[[(2S)-1-[(3R,4S,5S,6S)-3-hydroxy-4,5-dimethoxy-6-methyloxan-2-yl]oxypropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-hydroxydotriacontanamide

Description: The molecule is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.

SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=N[C@H](Cc1ccccc1)C(O)=N[C@@H](C(O)=N[C@H](C)C(O)=N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O)[C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

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

InChI: InChI=1S/C71H126N4O19/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-39-42-53(76)44-55(77)74-54(43-52-40-37-36-38-41-52)67(85)75-56(48(4)90-71-65(60(81)58(79)50(6)92-71)94-70-61(82)59(80)57(78)49(5)91-70)68(86)73-47(3)66(84)72-46(2)45-89-69-62(83)64(88-9)63(87-8)51(7)93-69/h36-38,40-41,46-51,53-54,56-65,69-71,76,78-83H,10-35,39,42-45H2,1-9H3,(H,72,84)(H,73,86)(H,74,77)(H,75,85)/t46-,47+,48+,49-,50-,51-,53?,54+,56+,57-,58+,59+,60+,61+,62+,63-,64-,65+,69?,70-,71?/m0/s1

Molecular Properties:
- Polar Surface Area: 332.0 Ų
- LogP: 11.9