Ketolyoniol A
[(3S,4R,6R,8S,9S,10R,11R,14S,15R)-4,10,15-trihydroxy-5,5,10,15-tetramethyl-2-oxo-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate
Also Known As: Ketolyoniol A|7-Ketolyoniol A|Grayanotoxan-7-one, 6-(acetyloxy)-2,3-epoxy-5,10,16-trihydroxy-, (2-beta,3-beta,6-beta)-|7,9a-alpha-Methano-9aH-cyclopenta(b)heptalene-10(1H)-one, 2,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10,11-dodecahydro-2-beta,3-beta-epoxy-4-alpha,8-alpha,11-beta,11a-beta-tetrahydroxy-1,1,4,8-tetramethyl-, 11-acetate|Grayanotoxan-7-one, 6-(acetyloxy)-2,3-epoxy-5,10,16-trihydroxy-, (2-beta,3-beta,6-beta)-(9CI)
| Molecular Formula | C22H32O7 |
|---|---|
| Molecular Weight | 408.2148 g/mol |
| LogP | 0.4 |
| Topological Polar Surface Area | 117.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 408.2148 |
| Monoisotopic Mass | 408.2148 |
| Heavy Atoms | 29 |
| Complexity | 809.0 |
Chemical Identifiers
| CAS Number | 29708-80-3 |
|---|---|
| SMILES | CC(=O)O[C@@H]1C(=O)C23C[C@H](CC[C@H]2[C@@]([C@H]4[C@]1(C([C@@H]5[C@H]4O5)(C)C)O)(C)O)[C@](C3)(C)O |
| InChIKey | IOFIKUYTFHNVGL-VKJWGNSKSA-N |
Product Overview
Ketolyoniol A (CAS 29708-80-3), with molecular formula C22H32O7 and molecular weight 408.2148 g/mol. IUPAC: [(3S,4R,6R,8S,9S,10R,11R,14S,15R)-4,10,15-trihydroxy-5,5,10,15-tetramethyl-2-oxo-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-3-yl] acetate.
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