| SpectraBase Compound ID | DrQnKg0ESMT |
|---|---|
| InChI | InChI=1S/C25H36O8/c1-13-16-10-18(28)33-25(16,30-6)11-17-19(13)20(29)21(32-15(3)27)22-23(4,12-31-14(2)26)8-7-9-24(17,22)5/h10,13,17,19-22,29H,7-9,11-12H2,1-6H3/t13-,17-,19-,20+,21+,22-,23-,24+,25+/m0/s1 |
| InChIKey | HDDNZVWBRRAOGK-LQDYNQSPSA-N |
| Mol Weight | 464.6 g/mol |
| Molecular Formula | C25H36O8 |
| Exact Mass | 464.241018 g/mol |
Mass Spectrum (GC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | FDzNi9xmS |
|---|---|
| Name | 6.beta.,18-diacetoxy-(13),15-ene-7.beta.-hydroxy-12-methoxycassan-12,16-olide. |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H36O8 |
| InChI | InChI=1S/C25H36O8/c1-13-16-10-18(28)33-25(16,30-6)11-17-19(13)20(29)21(32-15(3)27)22-23(4,12-31-14(2)26)8-7-9-24(17,22)5/h10,13,17,19-22,29H,7-9,11-12H2,1-6H3/t13-,17-,19-,20+,21+,22-,23-,24+,25+/m0/s1 |
| InChIKey | HDDNZVWBRRAOGK-LQDYNQSPSA-N |
| Instrument Name | LRMS |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np049890c |
| Molecular Weight | 464.555 g/mol |
| Optical Rotation | [a]D24 = -57.1 (c = 0.14, CHCl3) |
| Reported Formula | C25H36O8 |
| SMILES | O[C@@]1([C@@]2([C@@]([C@]3(CCC[C@]([C@@]3([C@@]1(OC(=O)C)[H])[H])(COC(=O)C)C)C)(C[C@@]1(C([C@@]2(C)[H])=CC(O1)=O)OC)[H])[H])[H] |
| SPLASH | splash10-0i03-0029100000-65a84a168094f7204f8e |
| Source of Spectrum | G4-67-1714-3 |
| Synonyms | Chagreslactone |
| Wiley ID | 1881560 |