Beta.-(1->6)-linked oligosaccharide mimetic, trimer

Structural Information

Molecular Formula

C₃₆H₅₄N₄O₄₆S₉

SMILES

CC(C)(C)OC(=O)NC[C@@H]1[C@H]([C@@H]([C@H](C(O1)C(=O)NC[C@@H]2[C@H]([C@@H]([C@H](C(O2)C(=O)NC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C(=O)NC(CC4=CC=CC=C4)C(=O)OC)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C36H54N4O46S9/c1-36(2,3)77-35(45)39-13-18-21(80-89(52,53)54)23(82-91(58,59)60)26(85-94(67,68)69)29(75-18)32(42)37-11-16-19(78-87(46,47)48)22(81-90(55,56)57)25(84-93(64,65)66)28(74-16)31(41)38-12-17-20(79-88(49,50)51)24(83-92(61,62)63)27(86-95(70,71)72)30(76-17)33(43)40-15(34(44)73-4)10-14-8-6-5-7-9-14/h5-9,15-30H,10-13H2,1-4H3,(H,37,42)(H,38,41)(H,39,45)(H,40,43)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)/t15?,16-,17-,18-,19-,20-,21-,22+,23+,24+,25-,26-,27-,28?,29?,30-/m1/s1

InChIKey

WVFRXILQDRMFDU-AAPONAKKSA-N

Compound name

methyl 2-[[(2R,3S,4S,5R,6R)-6-[[[(3S,4S,5R,6R)-6-[[[(3S,4S,5R,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3,4,5-trisulfooxyoxane-2-carbonyl]amino]methyl]-3,4,5-trisulfooxyoxane-2-carbonyl]amino]methyl]-3,4,5-trisulfooxyoxane-2-carbonyl]amino]-3-phenylpropanoate

Related CIDs

• CID 466492