![(5R)-(1RS)-1-{(Adamantan-1-yl)-5-[(1'R,3a'R,4'S,7a'R)-4'-hydroxy-7a'-methyloctahydro-1H-inden-1'-yl]}hex-2-yn-1-yl Benzoate](/api/spectrum/8K4VSyLLuto/structure.png?h=300&w=458 "(5R)-(1RS)-1-{(Adamantan-1-yl)-5-[(1'R,3a'R,4'S,7a'R)-4'-hydroxy-7a'-methyloctahydro-1H-inden-1'-yl]}hex-2-yn-1-yl Benzoate")
| SpectraBase Compound ID | 2995uLTRVM2 |
|---|---|
| InChI | InChI=1S/C33H44O3/c1-22(27-13-14-28-29(34)11-7-15-32(27,28)2)8-6-12-30(36-31(35)26-9-4-3-5-10-26)33-19-23-16-24(20-33)18-25(17-23)21-33/h3-5,9-10,22-25,27-30,34H,7-8,11,13-21H2,1-2H3/t22-,23-,24+,25-,27-,28+,29+,30?,32-,33-/m1/s1 |
| InChIKey | WCWMCEUNAWZKGT-VKPZVZPESA-N |
| Mol Weight | 488.7 g/mol |
| Molecular Formula | C33H44O3 |
| Exact Mass | 488.329045 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 8K4VSyLLuto |
|---|---|
| Name | (5R)-(1RS)-1-{(Adamantan-1-yl)-5-[(1'R,3a'R,4'S,7a'R)-4'-hydroxy-7a'-methyloctahydro-1H-inden-1'-yl]}hex-2-yn-1-yl Benzoate |
| Appearance | Colorless oil |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C33H44O3 |
| InChI | InChI=1S/C33H44O3/c1-22(27-13-14-28-29(34)11-7-15-32(27,28)2)8-6-12-30(36-31(35)26-9-4-3-5-10-26)33-19-23-16-24(20-33)18-25(17-23)21-33/h3-5,9-10,22-25,27-30,34H,7-8,11,13-21H2,1-2H3/t22-,23-,24+,25-,27-,28+,29+,30?,32-,33-/m1/s1 |
| InChIKey | WCWMCEUNAWZKGT-VKPZVZPESA-N |
| Ionization Type | EI positive ion |
| Literature Reference DOI | 10.1021/acs.jmedchem.8b00427 |
| Molecular Weight | 488.712 g/mol |
| Reported Formula | C33H44O3 |
| SMILES | O[C@@]1([C@@]2(CC[C@]([C@@](CC#CC(C34C[C@]5(C[C@@](C4)(C[C@](C5)(C3)[H])[H])[H])OC(c3ccccc3)=O)(C)[H])([C@]2(CCC1)C)[H])[H])[H] |
| SPLASH | splash10-000i-0901000000-3e876fd34ab981b7149b |
| Sample Comments | mixture of daistereomers |
| Source of Spectrum | AF-61-6668-15 |
| Thin-Layer Chromatography | Rf = 0.50 (20% EtOAc/hexanes) |
| Wiley ID | 1871899 |