Grayanotoxin XIV
[(3R,4R,8S,9R,13S,14R)-3,4,9,14-tetrahydroxy-5,5,9,14-tetramethyl-6-oxo-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
Also Known As: Grayanotoxin XIV|5,6,10,16-Tetrahydroxy-3-oxograyanotoxan-14-yl acetate|(9xi)-5,6beta,10,16-Tetrahydroxy-3-oxo-13beta-grayanotoxan-14-yl acetate|Grayanotoxan-3-one, 14-(acetyloxy)-5,6,10,16-tetrahydroxy-, (6beta,14R)-
CAS: 39012-12-9
| Molecular Formula | C22H34O7 |
|---|---|
| Molecular Weight | 410.23044 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 124.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 2 |
| Exact Mass | 410.23044 |
| Monoisotopic Mass | 410.23044 |
| Heavy Atoms | 29 |
| Complexity | 764.0 |
Chemical Identifiers
| CAS Number | 39012-12-9 |
|---|---|
| SMILES | CC(=O)OC1[C@@H]2CCC3C1(C[C@H]([C@]4([C@H]([C@]3(C)O)CC(=O)C4(C)C)O)O)C[C@@]2(C)O |
| InChIKey | LOTVLPWIGMLKMS-UEPRXIOLSA-N |
Product Overview
Grayanotoxin XIV (CAS 39012-12-9), with molecular formula C22H34O7 and molecular weight 410.23044 g/mol. IUPAC: [(3R,4R,8S,9R,13S,14R)-3,4,9,14-tetrahydroxy-5,5,9,14-tetramethyl-6-oxo-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
View MSDS →
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