PRD_900012
Summary
| Name: | BETA-CYCLODEXTRIN |
| Formula: | C42 H70 O35 |
| Fomular weight: | 1134.984 |
| Component type: | saccharide |
| Polymer sequences: | GLC, 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,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R ,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacycl o[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-t etradecol (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C21OC8C(C(C(OC7C(C(C(OC6C(C(C(OC5C(C(C(OC4C(C(C(OC3C(C(C(OC(C(C1O)O)C(CO)O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)OC6CO)O)O)OC7 CO)O)O)OC8CO)O)O |
| InChI | InChI | 1.03 | InChI=1S/C42H70O35/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54) 76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)6 5-37(71-29)23(58)16(31)51/h8-63H,1-7H2/t8-,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-,37-,38-,39-,40-,41-,42-/m1/s1 |
| InChIKey | InChI | 1.03 | WHGYBXFWUBPSRW-FOUAGVGXSA-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]8[C@H](O)[C@ @H](O)[C@H](O[C@@H]8CO)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]8[CH](O)[CH](O)[CH](O[CH]8CO)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]([C@@H]([C@H]7O)O)O[C@@H ]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)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(C(C7O)O)OC8C(OC(O2)C(C8O)O)CO)CO )CO)CO)CO)CO)O)O)O |
