3,8,15-Trihydroxy-12,13-epoxytrichothec-9-en-4-yl acetate
[(1S,2R,4S,7R,9R,10R,11S)-4,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
Also Known As: NT-2 toxin|NT 2 Toxin|Toxin NT 2|3,8,15-Trihydroxy-12,13-epoxytrichothec-9-en-4-yl acetate|[(1S,2R,4S,7R,9R,10R,11S)-4,10-Dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate|4 beta-acetoxy-12,13-epoxytrichothec-9-ene-3 alpha,8 alpha,15 triol|(12xi)-3alpha,8alpha,15-Trihydroxy-12,13-epoxytrichothec-9-en-4beta-yl acetate
| Molecular Formula | C17H24O7 |
|---|---|
| Molecular Weight | 340.1522 g/mol |
| LogP | -1.5 |
| Topological Polar Surface Area | 109.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 340.1522 |
| Monoisotopic Mass | 340.1522 |
| Heavy Atoms | 24 |
| Complexity | 618.0 |
Chemical Identifiers
| CAS Number | 76348-84-0 |
|---|---|
| SMILES | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)O)OC(=O)C)C)CO |
| InChIKey | CSYVMZMEBKUDRQ-UETZSBHESA-N |
Product Overview
3,8,15-Trihydroxy-12,13-epoxytrichothec-9-en-4-yl acetate (CAS 76348-84-0), with molecular formula C17H24O7 and molecular weight 340.1522 g/mol. IUPAC: [(1S,2R,4S,7R,9R,10R,11S)-4,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate.