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8-isobutanoylneosolaniol

  • Formula: C23H32O9

  • Molecular weight: 452.50

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

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8-isobutanoylneosolaniol

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

Names

  • Mycotoxin name: 8-isobutanoylneosolaniol

  • First synonym: 8-isobutanoylneosolaniol

  • Synonyms: 8-Isobutanoylneosolaniol,UNII-7OCL55CN56,7OCL55CN56,Neosolaniol 8-isobutyrate,111112-48-2,8-Isobutyrylneosolaniol,CHEBI:175609,[(1S,2R,4S,7R,9R,10R,11S,12S)-11-acetyloxy-2-(acetyloxymethyl)-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 2-methylpropanoate,Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-(2-methylpropanoate), (3alpha,4beta,8alpha)-

Identifiers / External links

Structure

  • Smiles: CC1=CC2C(CC1OC(=O)C(C)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)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C

  • Inchi: InChI=1S/C23H32O9/c1-11(2)20(27)31-15-8-22(9-28-13(4)24)16(7-12(15)3)32-19-17(26)18(30-14(5)25)21(22,6)23(19)10-29-23/h7,11,15-19,26H,8-10H2,1-6H3/t15-,16+,17+,18+,19+,21+,22+,23-/m0/s1

  • Inchikey: CZZOBJORBLRBLT-DSCHAYMESA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C23H32O9

  • Molecular weight: 452.50

  • Monoisotopic mass: 452.20463259

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