Sulfated beta.-(1->6)-linked oligosaccharide mimetic

Structural Information

Molecular Formula

C₄₃H₆₅N₅O₆₀S₁₂

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(O3)C(=O)NC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)C(=O)NC(CC5=CC=CC=C5)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)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C43H65N5O60S12/c1-43(2,3)96-42(54)47-14-20-24(100-112(64,65)66)27(103-115(73,74)75)31(107-119(85,86)87)35(94-20)39(51)45-12-18-22(98-110(58,59)60)25(101-113(67,68)69)29(105-117(79,80)81)33(92-18)37(49)44-11-17-21(97-109(55,56)57)26(102-114(70,71)72)30(106-118(82,83)84)34(93-17)38(50)46-13-19-23(99-111(61,62)63)28(104-116(76,77)78)32(108-120(88,89)90)36(95-19)40(52)48-16(41(53)91-4)10-15-8-6-5-7-9-15/h5-9,16-36H,10-14H2,1-4H3,(H,44,49)(H,45,51)(H,46,50)(H,47,54)(H,48,52)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)/t16?,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27+,28+,29-,30-,31-,32-,33?,34?,35?,36-/m1/s1

InChIKey

JIFHKGWMCCKAOD-DLZIYMDNSA-N

Compound name

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

Related CIDs

• CID 461951