TX5
Summary
| Name: | (1R,3R)-5-((Z)-2-((1R,7AS)-HEXAHYDRO-1-((S)-6-HYDROXY-6-METHYLHEPT-4-YN-2-YL)-7A-METHYL-1H-INDEN-4(7AH)-YLIDENE)ETHYLIDENE)CYCLOHEXANE-1,3-DIOL |
| Synonyms: | 19-NOR-14-EPI-23-YNE-1,25 DIHYDROXYVITAMIN D3 TX522 |
| Formula: | C26 H40 O3 |
| Formal charge: | 0 |
| Formula weight: | 400.594 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{R})-5-[(2~{E})-2-[(1~{R},7~{a}~{R})-7~{a}-methyl-1-[(2~{R})-6-methyl-6-oxidanyl-hept-4-yn-2-yl]-2,3,3~{a},5,6,7-hexahydro-1~{H}-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H40O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,6-8,11-12,14-17H2,1-4H3/b20-10+/t18-,21-,22-,23-,24?,26-/m1/s1 |
| InChIKey | InChI | 1.03 | HHGRMHMXKPQNGF-XHJOVPLKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2C(/CCC[C@]12C)=C/[CH]=[C@@]3C[C@@H](O)[CH2][C@H](O)C3 |
| SMILES | CACTVS | 3.385 | C[CH](CC#CC(C)(C)O)[CH]1CC[CH]2C(CCC[C]12C)=C[CH]=[C]3C[CH](O)[CH2][CH](O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H](CC#CC(C)(C)O)[C@H]1CCC\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(CC#CC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3)O)O)C |
