Molecule ID: 51351781

IUPAC Name: [(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl] [oxido-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] phosphate

Description: The molecule is the dolichyl diphosphooligosaccharide(2-) species that is the dianion formed by loss of protons from the diphospho linkage in alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol); major microspecies at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol).

SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=O)(O)OP(=O)(O)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)[O-])[C@H](O)[C@H]1N=C(C)[O-]

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

InChI: InChI=1S/C53H92N2O27P2/c1-27(2)13-9-14-28(3)15-10-16-29(4)17-11-18-30(5)19-12-20-31(6)21-22-73-83(69,70)82-84(71,72)81-51-39(55-33(8)61)43(65)47(37(26-59)77-51)78-50-38(54-32(7)60)42(64)48(36(25-58)76-50)79-53-46(68)49(41(63)35(24-57)75-53)80-52-45(67)44(66)40(62)34(23-56)74-52/h13,15,17,19,31,34-53,56-59,62-68H,9-12,14,16,18,20-26H2,1-8H3,(H,54,60)(H,55,61)(H,69,70)(H,71,72)/p-2/b28-15+,29-17+,30-19-/t31?,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51?,52-,53+/m1/s1

Molecular Properties:
- Polar Surface Area: 453.0 Ų
- LogP: -1.1