TEJ
Summary
| Name: | (1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one |
| Synonyms: | (23S)-25-dehydro-1alpha-hydroxyvitamin D3-26,23-lactone |
| Formula: | C27 H38 O4 |
| Formal charge: | 0 |
| Formula weight: | 426.588 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3R,5Z,7E,20S,23S)-1,3-dihydroxy-23,26-epoxy-9,10-secocholesta-5,7,10,25(27)-tetraen-26-one |
| OpenEye OEToolkits | 1.5.0 | (5S)-5-[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylidene-oxolan-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C/4OC(CC(C3C2(C)C(\C(=C\C=C1/C(=C)C(O)CC(O)C1)CCC2)CC3)C)CC\4=C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@@H](C[C@H]1CC(=C)C(=O)O1)[C@H]2CC[C@H]3/C(CCC[C@]23C)=C/C=C4/C[C@@H](O)C[C@H](O)C4=C |
| SMILES | CACTVS | 3.341 | C[CH](C[CH]1CC(=C)C(=O)O1)[CH]2CC[CH]3C(CCC[C]23C)=CC=C4C[CH](O)C[CH](O)C4=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C[C@H]1CC(=C)C(=O)O1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(CC1CC(=C)C(=O)O1)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C |
| InChI | InChI | 1.03 | InChI=1S/C27H38O4/c1-16(12-22-13-17(2)26(30)31-22)23-9-10-24-19(6-5-11-27(23,24)4)7-8-20-14-21(28)15-25(29)18(20)3/h7-8,16,21-25,28-29H,2-3,5-6,9-15H2,1,4H3/b19-7+,20-8-/t16-,21+,22-,23+,24-,25-,27+/m0/s1 |
| InChIKey | InChI | 1.03 | SAODSJHDCZTVAT-HPNZEMCUSA-N |
