KH1
Summary
| Name: | 5-(2-{1-[1-(4-ETHYL-4-HYDROXY-HEXYLOXY)-ETHYL]-7A-METHYL-OCTAHYDRO-INDEN-4-YLIDENE}-ETHYLIDENE)-4-METHYLENE-CYCLOHEXANE-1,3-DIOL |
| Synonyms: | 1ALPHA,25-DIHYDROXYL-20-EPI-22-OXA-24,26,27-TRIHOMO VITAMIN D3 |
| Formula: | C29 H48 O4 |
| Formal charge: | 0 |
| Formula weight: | 460.689 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3R,5Z,7E,14beta,17alpha,20R)-20-[(4-ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10-triene-1,3-diol |
| OpenEye OEToolkits | 1.5.0 | (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxy-hexoxy)ethyl]-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(OCCCC(O)(CC)CC)C)CCC12)CC(O)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC(O)(CC)CCCO[C@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=C |
| SMILES | CACTVS | 3.341 | CCC(O)(CC)CCCO[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC(CC)(CCCO[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(CC)(CCCOC(C)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O |
| InChI | InChI | 1.03 | InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1 |
| InChIKey | InChI | 1.03 | KLZOTDOJMRMLDX-YBBVPDDNSA-N |
