| SpectraBase Compound ID | 3MpwIJNDU9p |
|---|---|
| InChI | InChI=1S/C47H78O3Si2/c1-32(16-14-18-43(48)47-29-34-24-35(30-47)26-36(25-34)31-47)40-21-22-41-37(17-15-23-46(40,41)9)19-20-38-27-39(49-51(10,11)44(3,4)5)28-42(33(38)2)50-52(12,13)45(6,7)8/h19-20,32,34-36,39-43,48H,2,15-17,21-31H2,1,3-13H3/b37-19+,38-20-/t32-,34-,35+,36-,39-,40-,41+,42+,43?,46-,47-/m1/s1 |
| InChIKey | ASPPDUYRMWWLBT-GBZDLENXSA-N |
| Mol Weight | 747.3 g/mol |
| Molecular Formula | C47H78O3Si2 |
| Exact Mass | 746.548949 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IUnZFPbL5ol |
|---|---|
| Name | (25RS)-1,3-Bis(tert-butyldimethylsilyl)-25-(adamantan-1-yl)-26,27-dinor-23-yne-1.alpha.,25-dihydroxyvitamin D3 |
| Appearance | White foam |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C47H78O3Si2 |
| InChI | InChI=1S/C47H78O3Si2/c1-32(16-14-18-43(48)47-29-34-24-35(30-47)26-36(25-34)31-47)40-21-22-41-37(17-15-23-46(40,41)9)19-20-38-27-39(49-51(10,11)44(3,4)5)28-42(33(38)2)50-52(12,13)45(6,7)8/h19-20,32,34-36,39-43,48H,2,15-17,21-31H2,1,3-13H3/b37-19+,38-20-/t32-,34-,35+,36-,39-,40-,41+,42+,43?,46-,47-/m1/s1 |
| InChIKey | ASPPDUYRMWWLBT-GBZDLENXSA-N |
| Ionization Type | EI positive ion |
| Literature Reference DOI | 10.1021/acs.jmedchem.8b00427 |
| Molecular Weight | 747.308 g/mol |
| Reported Formula | C47H78O3Si2 |
| SMILES | OC(C12C[C@]3(C[C@@](C2)(C[C@](C3)(C1)[H])[H])[H])C#CC[C@@](C)([C@]1(CC[C@@]2([C@@]1(CCC\C2=C\C=C/1C([C@](C[C@@](C1)(O[Si](C(C)(C)C)(C)C)[H])(O[Si](C(C)(C)C)(C)C)[H])=C)C)[H])[H])[H] |
| SPLASH | splash10-03dr-0600009200-833239802c93a2990534 |
| Source of Spectrum | AF-61-6668-6 |
| Thin-Layer Chromatography | Rf = 0.5 (10% EtOAC/hexanes) |
| Wiley ID | 1871905 |