Obsolete: QKH
Summary
| Name: | Methyl-cyclo-hepta-amylose |
| Synonyms: | Methyl-beta-cyclodextrin (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,44S,45R, 46S,47R,48S,49R)-5,15,20,25,30,35-hexakis(hydroxymethyl)-40,42,43,45,47,49-hexamethoxy-10-(methoxymethyl)-2,4,7,9,12,14, 17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane -36,37,38,39,41,44,46,48-octol |
| Formula: | C49 H84 O35 |
| Formal charge: | 0 |
| Formula weight: | 1233.17 Da |
| Component type: | saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,15,20,25,30,35-hexakis(hydroxymethyl)-40,42,43,45,47,49-hexamethoxy-10-(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane-36,37,38,39,41,44,46,48-octol (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O(C)C2C(O)C1OC8OC(CO)C(OC7OC(CO)C(OC6OC(CO)C(OC5OC(C(OC4OC(CO)C(OC3OC(COC)C(OC2OC1CO)C(O)C3OC)C(O)C4OC)C(O)C5O)CO)C(O)C6O)C(OC)C7O)C(OC)C8OC |
| SMILES_CANONICAL | CACTVS | 3.341 | COC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](OC)[C@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]5CO)O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@H]8[C@H](O)[C@@H](OC)[C@H](O[C@@H]8CO)O[C@H]1[C@H](O)[C@H]2OC)[C@H](OC)[C@H]7OC)[C@H](O)[C@H]6OC |
| SMILES | CACTVS | 3.341 | COC[CH]1O[CH]2O[CH]3[CH](O)[CH](OC)[CH](O[CH]3CO)O[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]5[CH](O)[CH](O)[CH](O[CH]5CO)O[CH]6[CH](CO)O[CH](O[CH]7[CH](CO)O[CH](O[CH]8[CH](O)[CH](OC)[CH](O[CH]8CO)O[CH]1[CH](O)[CH]2OC)[CH](OC)[CH]7OC)[CH](O)[CH]6OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)OC)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OC)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7OC)OC)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)OC)CO)CO)CO)CO)CO)CO)OC)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | COCC1C2C(C(C(O1)OC3C(OC(C(C3O)OC)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6OC)O)OC7C(OC(C(C7OC)OC)OC8C(OC(O2)C(C8O)OC)CO)CO)CO)CO)CO)CO)OC)O |
| InChI | InChI | 1.03 | InChI=1S/C49H84O35/c1-64-14-21-34-28(62)40(68-5)48(77-21)80-32-17(10-52)74-46(38(66-3)26(32)60)79-31-16(9-51)71-43(24(58)23(31)57)78-30-15(8-50)72-44(25(59)22(30)56)83-35-19(12-54)73-45(29(63)37(35)65-2)84-36-20(13-55)76-49(42(70-7)41(36)69-6)81-33-18(11-53)75-47(82-34)39(67-4)27(33)61/h15-63H,8-14H2,1-7H3/t15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,49-/m1/s1 |
| InChIKey | InChI | 1.03 | GWQZGLPMECXEIW-BHDJXRNPSA-N |
