3-Ketoanguidin
[(1S,2R,7R,9S,11S,12S)-11-acetyloxy-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
Also Known As: 3-Ketoanguidin|ANGUIDINE, 3 KETO|KST-1A3220|BL-5846|(4|A)-3-oxo-12,13-epoxytrichothec-9-ene-4,15-diyl diacetate|[(1S,2R,7R,9S,11S,12S)-11-acetyloxy-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate|Trichothec-9-en-3-one, 4,15-bis(acetyloxy)-12,13-epoxy-, (4.beta.)-|Trichothec-9-en-3-one, 4,15-bis(acetyloxy)-12,13-epoxy-, (4beta)-|Spiro(2,5-methano-1-benzoxepin-10,2'-oxirane), trichothec-9-en-3-one deriv.
| Molecular Formula | C19H24O7 |
|---|---|
| Molecular Weight | 364.1522 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 91.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 5 |
| Exact Mass | 364.1522 |
| Monoisotopic Mass | 364.1522 |
| Heavy Atoms | 26 |
| Complexity | 727.0 |
Chemical Identifiers
| CAS Number | 25672-38-2 |
|---|---|
| SMILES | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C(=O)[C@H]([C@@]34CO4)O2)OC(=O)C)C)COC(=O)C |
| InChIKey | NHJUGASJCCCIPS-RZDZEHBZSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Ketoanguidin (CAS 25672-38-2), with molecular formula C19H24O7 and molecular weight 364.1522 g/mol. IUPAC: [(1S,2R,7R,9S,11S,12S)-11-acetyloxy-1,5-dimethyl-10-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate.
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