4J0
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-diylpropane-3,1-diyloxy})bis[6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol] |
| Formula: | C44 H68 N12 O24 |
| Formal charge: | 0 |
| Formula weight: | 1149.077 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-diylpropane-3,1-diyloxy})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-[3-[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-[3-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxypropyl]-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]propoxy]oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1C(O)C(O)C(CO)OC1OCCCc2cn(nn2)C3C(C(O)C(OC3CO)c4cn(nn4)C5C(C(O)C(OC5CO)n6cc(nn6)C7C(C(O)C(C(O7)CO)n8nnc(c8)CCCOC9OC(CO)C(O)C(O)C9O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C44H68N12O24/c57-11-20-25(53-7-16(45-49-53)3-1-5-74-43-38(72)33(67)28(62)23(14-60)79-43)30(64)35(69)40(76-20)18-9-55(51-47-18)27-22(13-59)78-42(37(71)32(27)66)56-10-19(48-52-56)41-36(70)31(65)26(21(12-58)77-41)54-8-17(46-50-54)4-2-6-75-44-39(73)34(68)29(63)24(15-61)80-44/h7-10,20-44,57-73H,1-6,11-15H2/t20-,21-,22-,23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35-,36-,37-,38-,39-,40+,41+,42-,43-,44-/m1/s1 |
| InChIKey | InChI | 1.03 | LHMBJXKVNLAJJD-QFAUSYGLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](OCCCc2cn(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(CCCO[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](OCCCc2cn(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(CCCO[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)CCCO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)CO)CO)CCCO[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)CCCOC8C(C(C(C(O8)CO)O)O)O)O)O)CO)CO)CCCOC9C(C(C(C(O9)CO)O)O)O |
