2-(1-{2-[bis(2-{4-[2-({(6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranonosyl}oxy)ethyl]-1H-1,2,3-triazol-1-yl}ethyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)ethyl (6R)-5-(acetylamino)-3,5-dideoxy-6-[(1R,2R)-1 (Q27454343)

2-(1-{2-[bis(2-{4-[2-({(6r)-5-(Acetylamino)-3,5-Dideoxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-Beta-L-Threo-Hex-2-Ulopyranonosyl}oxy)ethyl]-1h-1,2,3-Triazol-1-Yl}ethyl)amino]ethyl}-1h-1,2,3-Triazol-4-Yl)ethyl (6r)-5-(Acetylamino)-3,5-Dideoxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-Beta-L-Threo-Hex-2-Ulopyranosidonic Acid (English)

19 October 2016

chemical formula

C₅₁H₈₁N₁₃O₂₇

1 reference

2-(1-{2-[bis(2-{4-[2-({(6r)-5-(Acetylamino)-3,5-Dideoxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-Beta-L-Threo-Hex-2-Ulopyranonosyl}oxy)ethyl]-1h-1,2,3-Triazol-1-Yl}ethyl)amino]ethyl}-1h-1,2,3-Triazol-4-Yl)ethyl (6r)-5-(Acetylamino)-3,5-Dideoxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-Beta-L-Threo-Hex-2-Ulopyranosidonic Acid (English)

19 October 2016

canonical SMILES

CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)OCCC2=CN(N=N2)CCN(CCN3C=C(N=N3)CCOC4(CC(C(C(O4)C(C(CO)O)O)NC(=O)C)O)C(=O)O)CCN5C=C(N=N5)CCOC6(CC(C(C(O6)C(C(CO)O)O)NC(=O)C)O)C(=O)O)O

1 reference

2-(1-{2-[bis(2-{4-[2-({(6r)-5-(Acetylamino)-3,5-Dideoxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-Beta-L-Threo-Hex-2-Ulopyranonosyl}oxy)ethyl]-1h-1,2,3-Triazol-1-Yl}ethyl)amino]ethyl}-1h-1,2,3-Triazol-4-Yl)ethyl (6r)-5-(Acetylamino)-3,5-Dideoxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-Beta-L-Threo-Hex-2-Ulopyranosidonic Acid (English)

19 October 2016

isomeric SMILES

CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OCCC2=CN(N=N2)CCN(CCN3C=C(N=N3)CCO[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)CCN5C=C(N=N5)CCO[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O

1 reference

2-(1-{2-[bis(2-{4-[2-({(6r)-5-(Acetylamino)-3,5-Dideoxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-Beta-L-Threo-Hex-2-Ulopyranonosyl}oxy)ethyl]-1h-1,2,3-Triazol-1-Yl}ethyl)amino]ethyl}-1h-1,2,3-Triazol-4-Yl)ethyl (6r)-5-(Acetylamino)-3,5-Dideoxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-Beta-L-Threo-Hex-2-Ulopyranosidonic Acid (English)

InChI=1S/C51H81N13O27/c1-25(68)52-37-31(71)16-49(46(80)81,89-43(37)40(77)34(74)22-65)86-13-4-28-19-62(58-55-28)10-7-61(8-11-63-20-29(56-59-63)5-14-87-50(47(82)83)17-32(72)38(53-26(2)69)44(90-50)41(78)35(75)23-66)9-12-64-21-30(57-60-64)6-15-88-51(48(84)85)18-33(73)39(54-27(3)70)45(91-51)42(79)36(76)24-67/h19-21,31-45,65-67,71-79H,4-18,22-24H2,1-3H3,(H,52,68)(H,53,69)(H,54,70)(H,80,81)(H,82,83)(H,84,85)/t31-,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,49+,50+,51+/m0/s1

19 October 2016

Identifiers

InChI

1 reference

based on heuristic

inferred from SMILES

InChIKey

BLJKNJLUKOGWGY-UYSYNVRDSA-N

1 reference

2-(1-{2-[bis(2-{4-[2-({(6r)-5-(Acetylamino)-3,5-Dideoxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-Beta-L-Threo-Hex-2-Ulopyranonosyl}oxy)ethyl]-1h-1,2,3-Triazol-1-Yl}ethyl)amino]ethyl}-1h-1,2,3-Triazol-4-Yl)ethyl (6r)-5-(Acetylamino)-3,5-Dideoxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-Beta-L-Threo-Hex-2-Ulopyranosidonic Acid (English)

19 October 2016

2 references

2-(1-{2-[bis(2-{4-[2-({(6r)-5-(Acetylamino)-3,5-Dideoxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-Beta-L-Threo-Hex-2-Ulopyranonosyl}oxy)ethyl]-1h-1,2,3-Triazol-1-Yl}ethyl)amino]ethyl}-1h-1,2,3-Triazol-4-Yl)ethyl (6r)-5-(Acetylamino)-3,5-Dideoxy-6-[(1r,2r)-1,2,3-Trihydroxypropyl]-Beta-L-Threo-Hex-2-Ulopyranosidonic Acid (English)