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5-chloroisorotiorin

  • Formula: C23H23ClO5

  • Molecular weight: 414.90

  • Smiles: CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C3(C(=C(C(=O)O3)C(=O)C)C2=CO1)C)Cl

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5-chloroisorotiorin

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

  • Mycotoxin name: 5-chloroisorotiorin

  • First synonym: 5-chloroisorotiorin

  • Synonyms: 5-Chloroisorotiorin,UNII-AFB4KX29XT,AFB4KX29XT,Isochlororotiorin,(+)-5-Chloroisorotiorin,CHEMBL4291005,(6aR)-3-[(1E,3E,5S)-3,5-Dimethyl-1,3-heptadienyl]-5-chloro-6abeta-methyl-9-acetyl-6H-furo[2,3-h]-2-benzopyran-6,8(6aH)-dione,27527-41-9,6H-Furo(2,3-H)-2-benzopyran-6,8(6ah)-dione, 9-acetyl-5-chloro-3-((1E,3E,5S)-3,5-dimethyl-1,3-heptadienyl)-6a-methyl-, (6aR)-,6H-Furo(2,3-H)-2-benzopyran-6,8(6ah)-dione, 9-acetyl-5-chloro-3-(3,5-dimethyl-1,3-heptadienyl)-6a-methyl-, (R-(R*,S*-(E,E)))-

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Structure

  • Smiles: CCC(C)C=C(C)C=CC1=CC2=C(C(=O)C3(C(=C(C(=O)O3)C(=O)C)C2=CO1)C)Cl

  • Isomeric smiles: CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]3(C(=C(C(=O)O3)C(=O)C)C2=CO1)C)Cl

  • Inchi: InChI=1S/C23H23ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-12H,6H2,1-5H3/b8-7+,13-9+/t12-,23+/m0/s1

  • Inchikey: QJSWSNAZIVGTFZ-UNSJDTSZSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C23H23ClO5

  • Molecular weight: 414.90

  • Monoisotopic mass: 414.1234015

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