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Dehydroechinulin

  • Formula: C29H37N3O2

  • Molecular weight: 459.60

  • Smiles: CC1C(=O)NC(=CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C)C(=O)N1

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Dehydroechinulin

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

  • Mycotoxin name: Dehydroechinulin

  • First synonym: Dehydroechinulin

  • Synonyms: Dehydroechinulin,(6S)-3-[(Z)-[2-(1,1-Dimethyl-2-propenyl)-5,7-bis(3-methyl-2-butenyl)-1H-indole-3-yl]methylene]-6-methylpiperazine-2,5-dione

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Structure

  • Smiles: CC1C(=O)NC(=CC2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C)C(=O)N1

  • Isomeric smiles: C[C@H]1C(=O)N/C(=C\C2=C(NC3=C(C=C(C=C23)CC=C(C)C)CC=C(C)C)C(C)(C)C=C)/C(=O)N1

  • Inchi: InChI=1S/C29H37N3O2/c1-9-29(7,8)26-23(16-24-28(34)30-19(6)27(33)31-24)22-15-20(12-10-17(2)3)14-21(25(22)32-26)13-11-18(4)5/h9-11,14-16,19,32H,1,12-13H2,2-8H3,(H,30,34)(H,31,33)/b24-16-/t19-/m0/s1

  • Inchikey: NVZHTXBVXJVJTP-UZXDDYOISA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C29H37N3O2

  • Molecular weight: 459.60

  • Monoisotopic mass: 459.28857743

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