XE4
Summary
| Name: | 1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z) |
| Synonyms: | 21-NOR-CALCITRIOL-20(22),23-DIYNE |
| Formula: | C26 H34 O3 |
| Formal charge: | 0 |
| Formula weight: | 394.546 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,3S,5Z)-5-{(2E)-2-[(1S,3aS,7aS)-1-(5-hydroxy-5-methylhexa-1,3-diyn-1-yl)-7a-methyloctahydro-4H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-(5-hydroxy-5-methyl-hexa-1,3-diynyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C#CC#CC(O)(C)C)CCC12)CC(O)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)(O)C#CC#C[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C |
| SMILES | CACTVS | 3.341 | CC(C)(O)C#CC#C[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2C#CC#CC(C)(C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2C#CC#CC(C)(C)O |
| InChI | InChI | 1.03 | InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | CEEUUHVULXTFGS-BQXVGYHGSA-N |
