Molecule ID: 91854089

IUPAC Name: N-[(2R,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-2,4,5-trihydroxyoxan-3-yl]acetamide

Description: The molecule is an amino nonasaccharide consisting of nine (1->6)-linked N-acetyl-beta-D-glucosamine residues; a synthetic oligosaccharide version of poly(N-acetyl-beta-D-glucosamine) (PNAG). It contains a N-acetyl-beta-D-glucosaminyl group and a [6)-beta-D-GlcpNAc-(1->] residue.

SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9N=C(C)O)[C@@H](O)[C@H](O)[C@H]8N=C(C)O)[C@@H](O)[C@H](O)[C@H]7N=C(C)O)[C@@H](O)[C@H](O)[C@H]6N=C(C)O)[C@@H](O)[C@H](O)[C@H]5N=C(C)O)[C@@H](O)[C@H](O)[C@H]4N=C(C)O)[C@@H](O)[C@H](O)[C@H]3N=C(C)O)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)O[C@H]1O

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

InChI: InChI=1S/C72H119N9O46/c1-19(83)73-37-55(101)47(93)29(119-64(37)110)11-111-66-39(75-21(3)85)57(103)49(95)31(121-66)13-113-68-41(77-23(5)87)59(105)51(97)33(123-68)15-115-70-43(79-25(7)89)61(107)53(99)35(125-70)17-117-72-45(81-27(9)91)63(109)54(100)36(127-72)18-118-71-44(80-26(8)90)62(108)52(98)34(126-71)16-116-69-42(78-24(6)88)60(106)50(96)32(124-69)14-114-67-40(76-22(4)86)58(104)48(94)30(122-67)12-112-65-38(74-20(2)84)56(102)46(92)28(10-82)120-65/h28-72,82,92-110H,10-18H2,1-9H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)(H,77,87)(H,78,88)(H,79,89)(H,80,90)(H,81,91)/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1

Molecular Properties:
- Polar Surface Area: 823.0 Ų
- LogP: -19.8