PRD_900042
Summary
| Name: | gamma-cyclodextrin |
| Formula: | C48 H80 O40 |
| Fomular weight: | 1297.125 |
| Component type: | saccharide |
| Polymer sequences: | GLC, 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,36S,38R,40R,41R,42R,43R,44R,45R,46R,47R ,48R,49R,50R,51R,52R,53R,54R,55R,56R)-5,10,15,20,25,30,35,40-octakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,3 4,37,39-hexadecaoxanonacyclo[36.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~.2~33,36~]hexapentacontane-41,42,4 3,44,45,46,47,48,49,50,51,52,53,54,55,56-hexadecol (non-preferred name) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C69C(O)C(O)C(OC1C(O)C(O)C(C(O1)CO)OC2C(O)C(O)C(C(O2)CO)OC3C(O)C(O)C(C(O3)CO)OC4OC(C(C(C4O)O)OC5OC(C(C(C5O)O)OC8C(C(O)C( OC7C(O)C(O)C(O6)C(O7)CO)C(O8)CO)O)CO)CO)C(O9)CO |
| InChI | InChI | 1.03 | InChI=1S/C48H80O40/c49-1-9-33-17(57)25(65)41(73-9)82-34-10(2-50)75-43(27(67)19(34)59)84-36-12(4-52)77-45(29(69)21(36)61 )86-38-14(6-54)79-47(31(71)23(38)63)88-40-16(8-56)80-48(32(72)24(40)64)87-39-15(7-55)78-46(30(70)22(39)62)85-37-13(5-53) 76-44(28(68)20(37)60)83-35-11(3-51)74-42(81-33)26(66)18(35)58/h9-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,2 0-,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-/m1/s1 |
| InChIKey | InChI | 1.03 | GDSRMADSINPKSL-HSEONFRVSA-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]9[C@H](O)[C@@H](O)[C@H](O[C@@H]9CO)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]9[CH](O)[CH](O)[C H](O[CH]9CO)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]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CO)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(C(C8O)O)OC9C(OC( O2)C(C9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O |
