Molecule ID: 91972280

IUPAC Name: (2S,3S,4R,5R,6R)-4,5-diacetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[oxido-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14-trienoxy]phosphoryl]oxyoxan-4-yl]oxy-3-hydroxyoxane-2-carboxylate

Description: The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate group of any archaeal dolichyl 3-O-(2,3-diacetamido-2,3-dideoxy- beta-D-glucuronsyl)-N-acetyl- alpha-D-glucosaminyl phosphate; major species at pH 7.3. It derives from an archaeal dolichol.

SMILES: CC([O-])=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OCCC(C)CC/C=C(/C)CC/C=C(\C)CC/C=C(\C)CCCC(C)C)[C@@H]2N=C(C)O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1N=C(C)[O-]

SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@H1][Branch2][=Branch1][#Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch2][Ring2][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C][Branch1][C][C][C][C][/C][=C][Branch1][C][/C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][C][Branch1][C][C][C][C@@H1][Ring2][Ring2][#Branch1][N][=C][Branch1][C][C][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][=Branch1][N][=C][Branch1][C][C][O-1]

InChI: InChI=1S/C43H74N3O15P/c1-25(2)14-10-15-26(3)16-11-17-27(4)18-12-19-28(5)20-13-21-29(6)22-23-57-62(55,56)61-43-36(46-32(9)50)39(37(51)33(24-47)58-43)59-42-35(45-31(8)49)34(44-30(7)48)38(52)40(60-42)41(53)54/h16,18,20,25,29,33-40,42-43,47,51-52H,10-15,17,19,21-24H2,1-9H3,(H,44,48)(H,45,49)(H,46,50)(H,53,54)(H,55,56)/p-2/b26-16+,27-18+,28-20-/t29?,33-,34-,35-,36-,37-,38+,39-,40+,42-,43-/m1/s1

Molecular Properties:
- Polar Surface Area: 274.0 Ų
- LogP: 5.7