PRD_900015
Summary
| Name: | ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOSE) |
| Formula: | C36 H60 O30 |
| Fomular weight: | 972.844 |
| Component type: | saccharide |
| Polymer sequences: | GLC, GLC, GLC, GLC, GLC, GLC |
| Non-polymer components: | |
| BIRD class: | Drug delivery |
| Represented as: | branched |
| Description: | cyclic oligosaccharide |
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5, 10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.2~3,6~.2~8,11~.2~13,16~ .2~18,21~.2~23,26~]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C45OC7C(C(C(OC1C(C(C(OC1CO)OC2C(C(C(OC2CO)OC3C(C(C(OC3CO)OC6C(C(C(OC(C(C4O)O)C(O5)CO)OC6CO)O)O)O)O)O)O)O)O)OC7CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47) 66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6 H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36- /m1/s1 |
| InChIKey | InChI | 1.03 | HFHDHCJBZVLPGP-RWMJIURBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[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](O)[C@@H](O)[C@H](O[C@@H]6CO)O[C@H]7[C@H](O)[C@@H](O)[C@H](O[C@@H]7CO)O[C@H]1[C@H](O)[C@ H]2O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH]2O[CH]3[CH](O)[CH](O)[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](O)[CH](O)[CH](O[CH]6CO)O[CH]7[CH](O)[CH](O)[CH](O[CH]7CO)O[CH]1[CH](O)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([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)O)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]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)C O)CO)CO)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O |
