Aethylhexylketonhelveticosid
3-[(2-ethyl-2-hexyl-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Also Known As: Aethylhexylketonhelveticosid|Aethylhexylketonhelveticosid [German]|5-beta-Card-20(22)-enolide, 3-beta-((2,6-dideoxy-3,4-O-(1-ethylheptylidene)-beta-D-ribo-hexopyranosyl)oxy)-5,14-dihydroxy-19-oxo-|3-{[2,6-dideoxy-3,4-o-(1-ethylheptylidene)hexopyranosyl]oxy}-5,14-dihydroxy-19-oxocard-20(22)-enolide|3-[(2-ethyl-2-hexyl-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
| Molecular Formula | C38H58O9 |
|---|---|
| Molecular Weight | 658.4081 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 121.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 10 |
| Exact Mass | 658.4081 |
| Monoisotopic Mass | 658.4081 |
| Heavy Atoms | 47 |
| Complexity | 1240.0 |
Chemical Identifiers
| CAS Number | 5339-22-0 |
|---|---|
| SMILES | CCCCCCC1(OC2CC(OC(C2O1)C)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C=O)CC |
| InChIKey | WWMXNLQXJRAOLA-UHFFFAOYSA-N |
Product Overview
Aethylhexylketonhelveticosid (CAS 5339-22-0), with molecular formula C38H58O9 and molecular weight 658.4081 g/mol. IUPAC: 3-[(2-ethyl-2-hexyl-4-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)oxy]-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde.
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