8-Acetyltoxin T 2-tetraol

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Basic information

CAS: 94099-58-8
Standard SMILES: CC(=O)O[C@H]1C[C@@]2(CO)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)C12CO2
InChIKey: JEDSAONQRSEAMA-UETZSBHESA-N
Molecular formula: C17H24O7
Average molar mass: 340.4 g/mol
Monoisotopic mass: 340.1522031

Names & identifiers

Preferred name: 8-Acetyltoxin T 2-tetraol
IUPAC: [(1S,2R,4S,7R,9R,10R,11S)-10,11-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] acetate

Names & synonyms

8-Acetyltoxin T 2-tetraol94099-58-88-Acetyl-T-2-tetraolDTXSID002405258-Acetyl-4,15-dideacetyl-8-de(3-methylbutyryl)-T 2 toxin(12xi)-3beta,4alpha,15-Trihydroxy-12,13-epoxytrichothec-9-en-8alpha-yl acetate

Database identifiers

CAS: 94099-58-8
PubChem CID: 179745
DTXSID: DTXSID00240525

Properties

Computed structural properties

XLogP: -1.5
Topological polar surface area: 109 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 3
Heavy atoms: 24
Formal charge: 0
Complexity: 618

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Compound notes

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