| SpectraBase Compound ID | 1EjeFgkkFNp |
|---|---|
| InChI | InChI=1S/C27H42O2/c1-18(2)19(3)8-9-20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(28)12-15-26(22)29/h8-11,18-20,23-25,28H,6-7,12-17H2,1-5H3/b9-8+,21-10+,22-11+/t19-,20+,23-,24+,25-,27+/m0/s1 |
| InChIKey | XIXFRGWDXLWIBS-HLKJVSMKSA-N |
| Mol Weight | 398.6 g/mol |
| Molecular Formula | C27H42O2 |
| Exact Mass | 398.318481 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | AKdhVDQXus8 |
|---|---|
| Name | (5E)-10-Oxo-19-nor-ergocalciferol |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H42O2 |
| InChI | InChI=1S/C27H42O2/c1-18(2)19(3)8-9-20(4)24-13-14-25-21(7-6-16-27(24,25)5)10-11-22-17-23(28)12-15-26(22)29/h8-11,18-20,23-25,28H,6-7,12-17H2,1-5H3/b9-8+,21-10+,22-11+/t19-,20+,23-,24+,25-,27+/m0/s1 |
| InChIKey | XIXFRGWDXLWIBS-HLKJVSMKSA-N |
| Molecular Weight | 398.631 g/mol |
| SMILES | O[C@@]1(C\C(=C/C=C/2[C@]3([C@@]([C@](CC3)([C@@](\C=C\[C@@](C(C)C)(C)[H])(C)[H])[H])(CCC2)C)[H])C(=O)CC1)[H] |
| SPLASH | splash10-052f-9411000000-1176bf05cad51a4856d0 |
| Source of Spectrum | U-1993-594-22 |
| Synonyms | (1S,5E,7E,17beta)-1-hydroxy-17-[(1R,2E,4R)-1,4,5-trimethyl-2-hexenyl]-9,10-secoestra-5,7-dien-4-one (2E,4S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-hydroxy-1-cyclohexanone (2E,4S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-hydroxycyclohexan-1-one (2E,4S)-2-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-oxidanyl-cyclohexan-1-one |
| Wiley ID | 764985 |