RJR
Summary
| Name: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[3-(1-adamantylmethoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol |
| Formula: | C23 H37 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 435.557 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[4-[3-(1-adamantylmethoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexane-1,2,3,5-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H37N3O5/c27-19-7-20(28)22(30)21(29)18(19)12-26-11-17(24-25-26)2-1-3-31-13-23-8-14-4-15(9-23)6-16(5-14)10-23/h11,14-16,18-22,27-30H,1-10,12-13H2/t14-,15+,16-,18-,19-,20-,21+,22+,23-/m0/s1 |
| InChIKey | InChI | 1.03 | SADPKFATELTVOP-HXOWLEFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@H](O)[C@H](Cn2cc(CCCOCC34CC5CC(CC(C5)C3)C4)nn2)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O)[CH](Cn2cc(CCCOCC34CC5CC(CC(C5)C3)C4)nn2)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(nnn1C[C@H]2[C@H](C[C@@H]([C@H]([C@@H]2O)O)O)O)CCCOCC34CC5CC(C3)CC(C5)C4 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c(nnn1CC2C(CC(C(C2O)O)O)O)CCCOCC34CC5CC(C3)CC(C5)C4 |
