| SpectraBase Spectrum ID |
9Q0ENllH7RP |
| Name |
Marrubiagenin methyl ester |
| Alternate Name(s) |
Methyl (4aR,5S,6R,8aS)-5,6,8a-trimethyl-5-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula |
C21H30O4 |
| InChI |
InChI=1S/C21H30O4/c1-14-8-10-21(3)16(19(23)24-4)6-5-7-17(21)20(14,2)11-9-15-12-18(22)25-13-15/h6,12,14,17H,5,7-11,13H2,1-4H3/t14-,17-,20+,21-/m1/s1 |
| InChIKey |
ZAOFNJDVAJQRBK-DETPAEQWSA-N |
| Literature Reference DOI |
10.1002/cber.19731060923 |
| Molecular Weight |
346.467 g/mol |
| SMILES |
C1C=C(C(=O)OC)[C@]2(CC[C@]([C@](CCC3=CC(=O)OC3)([C@]2(C1)[H])C)(C)[H])C |
| SPLASH |
splash10-0ika-0497000000-a87fb1e630d559e7b295 |
| Source of Spectrum |
K-106-2939-4 |
| Wiley ID |
1793557 |
