4J9
Summary
| Name: | (2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylmethanediyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] |
| Formula: | C40 H60 N12 O24 |
| Formal charge: | 0 |
| Formula weight: | 1092.97 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R,4S,5R,6R,2'R,3'R,4'S,5'R,6'R)-2,2'-([(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]bis{1H-1,2,3-triazole-1,4-diyl[(2S,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diyl]-1H-1,2,3-triazole-1,4-diylmethanediyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] (non-preferred name) |
| OpenEye OEToolkits | 1.9.2 | (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[1-[(2S,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[1-[(2S,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-[(2S,3R,4S,5S,6S)-6-(hydroxymethyl)-5-[4-[[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-1-yl]-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methoxy]oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C9(n2cc(COC1OC(C(O)C(O)C1O)CO)nn2)C(O)C(C(c3cn(nn3)C8C(C(O)C(n7cc(C6OC(C(n4cc(nn4)COC5OC(C(O)C(O)C5O)CO)C(O)C6O)CO)nn7)OC8CO)O)OC9CO)O |
| InChI | InChI | 1.03 | InChI=1S/C40H60N12O24/c53-5-16-21(49-1-12(41-45-49)10-70-39-34(68)29(63)24(58)19(8-56)75-39)26(60)31(65)36(72-16)14-3-51(47-43-14)23-18(7-55)74-38(33(67)28(23)62)52-4-15(44-48-52)37-32(66)27(61)22(17(6-54)73-37)50-2-13(42-46-50)11-71-40-35(69)30(64)25(59)20(9-57)76-40/h1-4,16-40,53-69H,5-11H2/t16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26+,27+,28+,29+,30+,31-,32-,33-,34-,35-,36+,37+,38-,39-,40-/m1/s1 |
| InChIKey | InChI | 1.03 | VSDJVODUXIZSKO-LYPAKNIXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](OCc2cn(nn2)[C@@H]3[C@@H](CO)O[C@H]([C@H](O)[C@H]3O)c4cn(nn4)[C@@H]5O[C@H](CO)[C@H]([C@H](O)[C@H]5O)n6cc(nn6)[C@@H]7O[C@H](CO)[C@H]([C@H](O)[C@H]7O)n8cc(CO[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)nn8)[C@H](O)[C@@H](O)[C@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](OCc2cn(nn2)[CH]3[CH](CO)O[CH]([CH](O)[CH]3O)c4cn(nn4)[CH]5O[CH](CO)[CH]([CH](O)[CH]5O)n6cc(nn6)[CH]7O[CH](CO)[CH]([CH](O)[CH]7O)n8cc(CO[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)nn8)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(nnn1[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)c3cn(nn3)[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)n5cc(nn5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)n7cc(nn7)CO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)CO)CO)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(nnn1C2C(OC(C(C2O)O)c3cn(nn3)C4C(OC(C(C4O)O)n5cc(nn5)C6C(C(C(C(O6)CO)n7cc(nn7)COC8C(C(C(C(O8)CO)O)O)O)O)O)CO)CO)COC9C(C(C(C(O9)CO)O)O)O |
