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Neosolaniol monoacetate

  • Formula: C21H28O9

  • Molecular weight: 424.40

  • Smiles: CC1=CC2C(CC1OC(=O)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C

  • Type: Trichothecene

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Neosolaniol monoacetate

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
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Names

  • Mycotoxin name: Neosolaniol monoacetate

  • First synonym: None

  • Synonyms: 8-Acetylneosolaniol,65041-92-1,[(1S,2R,4S,7R,9R,10R,11S,12S)-4,11-diacetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate,Neosolaniol monoacetate,Neosoloaniol monoacetate,2X9JH5APS4,UNII-2X9JH5APS4,CHEMBL152165,CHEBI:203948,Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,8,15-triacetate, (3alpha,4beta,8alpha)-,3-Hydroxy-4beta,8-alpha,15-triacetoxy-12,13-epoxytrichothec-9-ene,4-beta,8-alpha,15-Triacetoxy-3-alpha-hydroxy-12,13-epoxytrichothec-9-ene,Trichothec-9-ene, 12,13-epoxy-4-beta,8-alpha,15-triacetoxy-3-alpha-hydroxy-,Trichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol, 12,13-epoxy-, 4,8,15-triacetate

Identifiers / External links

Structure

  • Smiles: CC1=CC2C(CC1OC(=O)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C

  • Isomeric smiles: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C

  • Inchi: InChI=1S/C21H28O9/c1-10-6-15-20(8-26-11(2)22,7-14(10)28-12(3)23)19(5)17(29-13(4)24)16(25)18(30-15)21(19)9-27-21/h6,14-18,25H,7-9H2,1-5H3/t14-,15+,16+,17+,18+,19+,20+,21-/m0/s1

  • Inchikey: BIQPSTSCCIEMEI-HXZSLLSJSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C21H28O9

  • Molecular weight: 424.40

  • Monoisotopic mass: 424.17333247

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