| SpectraBase Compound ID | 9zpWQrPyGy9 |
|---|---|
| InChI | InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-24-14-25(20-35)16-26(15-24)21-35)30-11-12-31-27(7-5-13-34(30,31)3)9-10-28-17-29(36)18-32(37)23(28)2/h9-10,22,24-26,29-33,36-38H,2,5-7,11-21H2,1,3H3/b27-9+,28-10-/t22-,24-,25+,26-,29-,30-,31+,32+,33-,34-,35-/m1/s1 |
| InChIKey | RKVGVUCXMUXZTG-LLLPRGGASA-N |
| Mol Weight | 518.8 g/mol |
| Molecular Formula | C35H50O3 |
| Exact Mass | 518.375995 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 5yc75bsAlI |
|---|---|
| Name | 25S-(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 | C35H50O3 |
| InChI | InChI=1S/C35H50O3/c1-22(6-4-8-33(38)35-19-24-14-25(20-35)16-26(15-24)21-35)30-11-12-31-27(7-5-13-34(30,31)3)9-10-28-17-29(36)18-32(37)23(28)2/h9-10,22,24-26,29-33,36-38H,2,5-7,11-21H2,1,3H3/b27-9+,28-10-/t22-,24-,25+,26-,29-,30-,31+,32+,33-,34-,35-/m1/s1 |
| InChIKey | RKVGVUCXMUXZTG-LLLPRGGASA-N |
| Ionization Type | EI positive ion |
| Literature Reference DOI | 10.1021/acs.jmedchem.8b00427 |
| Molecular Weight | 518.782 g/mol |
| Optical Rotation | [a]D23 = 23.5 (c = 1.8, CHCl3) |
| Reported Formula | C35H50O3 |
| SMILES | O[C@@]1(C\C(C([C@](C1)(O)[H])=C)=C/C=C/1[C@@]2(CC[C@]([C@@](CC#C[C@](C34C[C@]5(C[C@@](C4)(C[C@](C5)(C3)[H])[H])[H])(O)[H])(C)[H])([C@]2(CCC1)C)[H])[H])[H] |
| SPLASH | splash10-000i-0900220000-d48561e377fd84f33a2a |
| Source of Spectrum | AF-61-6667-4b |
| Thin-Layer Chromatography | Rf = 0.6 (100% EtOAc) |
| Wiley ID | 1871904 |