| SpectraBase Compound ID | 2CXqDiEFP8m |
|---|---|
| InChI | InChI=1S/C27H40O4/c1-17(7-6-12-25(2,3)31-30)20-8-9-21-19-16-24(29)23-15-18(28)10-13-27(23,5)22(19)11-14-26(20,21)4/h6,12,15,17,19-22,30H,7-11,13-14,16H2,1-5H3/b12-6+/t17-,19+,20-,21+,22+,26-,27-/m1/s1 |
| InChIKey | QTGIEXCCAJYMHL-NGKGSRHYSA-N |
| Mol Weight | 428.6 g/mol |
| Molecular Formula | C27H40O4 |
| Exact Mass | 428.29266 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | IgjaMB16cKJ |
|---|---|
| Name | (8S,9S,10R,13R,14S,17R)-17-[(E,1R)-5-hydroperoxy-1,5-dimethyl-hex-3-enyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C27H40O4 |
| InChI | InChI=1S/C27H40O4/c1-17(7-6-12-25(2,3)31-30)20-8-9-21-19-16-24(29)23-15-18(28)10-13-27(23,5)22(19)11-14-26(20,21)4/h6,12,15,17,19-22,30H,7-11,13-14,16H2,1-5H3/b12-6+/t17-,19+,20-,21+,22+,26-,27-/m1/s1 |
| InChIKey | QTGIEXCCAJYMHL-NGKGSRHYSA-N |
| Molecular Weight | 428.613 g/mol |
| SMILES | OOC(\C=C\C[C@]([C@]1(CC[C@]2([C@@]3(CC(C4=CC(CC[C@@]4([C@]3(CC[C@]12C)[H])C)=O)=O)[H])[H])[H])(C)[H])(C)C |
| SPLASH | splash10-001i-0091200000-84f30699f30ccc7045d3 |
| Source of Spectrum | G4-60-903-4 |
| Synonyms | (8S,9S,10R,13R,14S,17R)-17-[(E,1R)-5-hydroperoxy-1,5-dimethyl-hex-3-enyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-quinone (8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-(dioxidanyl)-6-methyl-hept-4-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (8S,9S,10R,13R,14S,17R)-17-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| Wiley ID | 1606817 |