Molecule ID: 45480558

IUPAC Name: (2S,3S,4R,5R,6R)-6-[(2S,3S,4R,5S,6S)-6-[(2S,3R,4R,5S,6S)-2-[(3R,4R,5S,6S)-4,5-dihydroxy-2-[(2R,3R)-4-[[(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]-3-[[(2R)-2-(3-hydroxydotriacontanoylamino)-3-phenylpropanoyl]amino]-4-oxobutan-2-yl]oxy-6-methyloxan-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4-hydroxy-5-methoxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3S,4R,5S,6S)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxyoxane-2-carboxylic acid

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]2O[C@@H](C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O[C@@H]4O[C@@H](C)[C@@H](OC)[C@@H](O)[C@@H]4OC)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2OC)[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][Branch2][=Branch1][Ring1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring2][=C][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][=Branch1][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][P][O][C][C@H1][Ring2][Ring2][N][O]

InChI: InChI=1S/C92H160N4O33/c1-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-44-47-60(97)49-62(98)95-61(48-59-45-42-41-43-46-59)84(109)96-63(85(110)94-52(3)83(108)93-51(2)50-118-87-72(107)77(115-12)75(114-11)58(9)122-87)53(4)119-92-81(66(101)64(99)54(5)121-92)128-89-71(106)76(65(100)55(6)120-89)126-90-80(117-14)70(105)74(57(8)124-90)125-88-68(103)67(102)78(82(129-88)86(111)112)127-91-79(116-13)69(104)73(113-10)56(7)123-91/h41-43,45-46,51-58,60-61,63-82,87-92,97,99-107H,15-40,44,47-50H2,1-14H3,(H,93,108)(H,94,110)(H,95,98)(H,96,109)(H,111,112)/t51-,52+,53+,54-,55-,56-,57-,58-,60?,61+,63+,64+,65-,66+,67+,68+,69+,70+,71+,72+,73+,74+,75-,76+,77-,78-,79-,80-,81+,82-,87?,88+,89-,90-,91-,92?/m0/s1

Molecular Properties:
- Polar Surface Area: 513.0 Ų
- LogP: 9.5