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8-hexanoylneosolaniol

  • Formula: C25H36O9

  • Molecular weight: 480.50

  • Smiles: CCCCCC(=O)OC1CC2(C(C=C1C)OC3C(C(C2(C34CO4)C)OC(=O)C)O)COC(=O)C

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8-hexanoylneosolaniol

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

  • Mycotoxin name: 8-hexanoylneosolaniol

  • First synonym: 8-hexanoylneosolaniol

  • Synonyms: 8-Hexanoylneosolaniol,118143-01-4,8-n-Hexanoylneosolaniol,DTXSID20922614,CHEBI:175768,4,15-Bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl hexanoate,Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 4,15-diacetate 8-hexanoate, (3alpha,4beta,8alpha)-

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Structure

  • Smiles: CCCCCC(=O)OC1CC2(C(C=C1C)OC3C(C(C2(C34CO4)C)OC(=O)C)O)COC(=O)C

  • Isomeric smiles: CCCCCC(=O)O[C@H]1C[C@]2([C@@H](C=C1C)O[C@@H]3[C@@H]([C@H]([C@]2(C34CO4)C)OC(=O)C)O)COC(=O)C

  • Inchi: InChI=1S/C25H36O9/c1-6-7-8-9-19(28)33-17-11-24(12-30-15(3)26)18(10-14(17)2)34-22-20(29)21(32-16(4)27)23(24,5)25(22)13-31-25/h10,17-18,20-22,29H,6-9,11-13H2,1-5H3/t17-,18+,20+,21+,22+,23+,24+,25?/m0/s1

  • Inchikey: NTQOBLPQKXJXCZ-BFAIXHJHSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C25H36O9

  • Molecular weight: 480.50

  • Monoisotopic mass: 480.23593272

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