Trichothec-9-en-4-ol,13-epoxy-, acetate, (4beta)-
Basic information
- CAS
4682-50-2- Standard SMILES
CC(=O)O[C@H]1C[C@@H]2OC3C=C(C)CCC3(C)[C@@]1(C)[C@@]21CO1- InChIKey
HNEGCRMUYSKRRR-OKZUVXGGSA-N- Molecular formula
- C17H24O4
- Average molar mass
- 292.4 g/mol
- Monoisotopic mass
- 292.16745924
Overview
See also: Trichodermin (annotation moved to).
Names & identifiers
- Preferred name
- Trichothec-9-en-4-ol,13-epoxy-, acetate, (4beta)-
- IUPAC
- [(1R,9S,11S,12R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
- English name
- Trichoderonin
- Molecular formula
- C17H24O4
- Molecular weight
- 292.37
Names & synonyms
MLS002702115SMR001565683WG 696Trichothec-9-en-4-ol,13-epoxy-, acetate, (4.beta.)-NSC73846NSC267033CHEMBL1714827BDBM93508cid_6711209NCI60_002154PD011470Trichothec-9-en-4-ol,13-epoxy-, acetate
Show more names
TrichoderminTrichoderonin12,13-Epoxytrichothec-9-en-4β-ol acetateB-4-0-acetate -12,13-epoxytrichothec-9-en-4-olTrichothec-9-en-4-ol, 12,13-epoxy-, acetate, (4β)-
Trichothec-9-en-4.beta.-ol,13-epoxy-, acetateTrichothec-9-en-4.beta.-ol,13-epoxy-,, acetate
Database identifiers
- CAS
4682-50-2- PubChem CID
- 6711209
- ChEMBL
CHEMBL1714827
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 48.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 541
Physicochemical properties
- Melting point
- 46 °, · 46°, 58-60° (Colvin)
- alpha
- 20 · D20 -11° (c = 1 in chloroform)
- Boiling point
- 0.05 · bp0.05 110-112°
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- FDA UNII
- 22557 W91 · WF22557W91
- Toxicity
- 50 in · LD50 in mice (mg/kg): 500-1000 s.c.; >1000 orally (NL 302527)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Toxicity
- LD50 in mice (mg/kg): 500-1000 s.c.; >1000 orally (NL 302527)
Chemistry & industry
Additional notes
DefinitionChEBI: A tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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