| SpectraBase Compound ID | 2pzKEn6q4Hj |
|---|---|
| InChI | InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1 |
| InChIKey | TXUICONDJPYNPY-FRXWOFFRSA-N |
| Mol Weight | 414.6 g/mol |
| Molecular Formula | C27H42O3 |
| Exact Mass | 414.313395 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 6r53GwMznDL |
|---|---|
| Name | Primobolan |
| CAS Registry Number | 303-42-4 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.313395209 u |
| Formula | C27H42O3 |
| InChI | InChI=1S/C27H42O3/c1-5-6-7-8-9-25(29)30-24-13-12-22-21-11-10-19-17-20(28)16-18(2)27(19,4)23(21)14-15-26(22,24)3/h16,19,21-24H,5-15,17H2,1-4H3/t19-,21-,22-,23-,24-,26-,27-/m0/s1 |
| InChIKey | TXUICONDJPYNPY-FRXWOFFRSA-N |
| Molecular Weight | 414.630 g/mol |
| Quality | 993 |
| SMILES | [C@]1(OC(=O)CCCCCC)([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC(=O)C=C4C)[H])C)(CC2)[H])[H])(CC1)[H])C)[H] |
| SPLASH | splash10-0079-4900000000-a6b12e7ccc4f51d28a40 |
| Source of Spectrum | CAY-2024-325-0 |
| Synonyms | rac-(5R,8S,9R,10R,13R,14R,17R)-1,10,13-trimethyl-3-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-17-yl heptanoate (1S,3aS,3bR,5aS,9aS,9bS,11aS)-9,9a,11a-trimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl heptanoate |
| Wiley ID | 1890540 |