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| IUPAC Name: | (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde |
| Description: | Convallatoxin is a cardenolide used in the treatment of congestive heart failure. It may also be used in the treatment of tumor cells at nanomolar concentrations due to its anti-proliferative effects, in particular, human lung cancer. Convallatoxin ameliorates colitic inflammation via activation of PPARγ and suppression of NF-κB. |
| Molecular Weight: | 550.64 |
| Molecular Formula: | C29H42O10 |
| Canonical SMILES: | CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O)O |
| InChI: | InChI=1S/C29H42O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,14-15,17-20,22-25,32-36H,3-10,12-13H2,1-2H3/t15-,17-,18+,19-,20+,22-,23+,24+,25-,26+,27-,28-,29-/m0/s1 |
| InChI Key: | HULMNSIAKWANQO-JQKSAQOKSA-N |
| Boiling Point: | 757.3 ℃ at 760 mmHg |
| Melting Point: | 235-242 ℃ |
| Purity: | 95 % |
| Density: | 1.41 g/cm3 |
| Solubility: | Slightly soluble in water |
| Appearance: | Prisms from methanol + ether |
| Decomposition: | Hazardous decomposition products formed under fire conditions. - carbon oxides |
| LogP: | 0.75000 |
| Stability: | Stable under recommended storage conditions |
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