| SpectraBase Compound ID | 4zSosCJFlyB |
|---|---|
| InChI | InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23+,25+,26+,27+,28+/m0/s1 |
| InChIKey | SBSXXCCMIWEPEE-HDFSUUKWSA-N |
| Mol Weight | 448.7 g/mol |
| Molecular Formula | C28H48O4 |
| Exact Mass | 448.35526 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 6lCFJDsMsej |
|---|---|
| Name | 3-Dehydroteasterone bismethaneboronate dev. |
| Comments | Note: The molecular formula of the structure shown is C28H48O4 - which differs from the formula reported for the mass spectrum (C28H48B2O4) |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H48B2O4 |
| InChI | InChI=1S/C28H48O4/c1-15(2)16(3)25(31)26(32)17(4)20-7-8-21-19-14-24(30)23-13-18(29)9-11-28(23,6)22(19)10-12-27(20,21)5/h15-23,25-26,29,31-32H,7-14H2,1-6H3/t16-,17-,18-,19?,20?,21?,22?,23+,25+,26+,27+,28+/m0/s1 |
| InChIKey | SBSXXCCMIWEPEE-HDFSUUKWSA-N |
| Molecular Weight | 448.688 g/mol |
| SMILES | O[C@]1(CC[C@]2([C@@](C(CC3C4[C@@](C([C@@]([C@]([C@@]([C@](C(C)C)(C)[H])(O)[H])(O)[H])(C)[H])CC4)(CCC23)C)=O)(C1)[H])C)[H] |
| SPLASH | splash10-0ab9-0931500000-c12367191f0e7efa1910 |
| Source of Spectrum | QB-22-652-4 |
| Synonyms | (3S,5S,10R,13S)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one (3S,5S,10R,13S)-17-[(2S,3R,4R,5S)-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-3-oxidanyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Wiley ID | 860628 |