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asperazine

  • Formula: C40H36N6O4

  • Molecular weight: 664.70

  • Smiles: C1C2C(=O)NC(C(=O)N2C3C1(C4=CC=CC=C4N3)C5=CC=CC6=C5NC=C6CC7C(=O)NC(C(=O)N7)CC8=CC=CC=C8)CC9=CC=CC=C9

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asperazine

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

Names

  • Mycotoxin name: asperazine

  • First synonym: None

  • Synonyms: Asperazine,198953-76-3,(1R,4R,7S,9R)-4-Benzyl-9-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione,CHEBI:209687,HY-N12337,DA-71079,CS-0898236

Identifiers / External links

Structure

  • Smiles: C1C2C(=O)NC(C(=O)N2C3C1(C4=CC=CC=C4N3)C5=CC=CC6=C5NC=C6CC7C(=O)NC(C(=O)N7)CC8=CC=CC=C8)CC9=CC=CC=C9

  • Isomeric smiles: C1[C@H]2C(=O)N[C@@H](C(=O)N2[C@@H]3[C@]1(C4=CC=CC=C4N3)C5=CC=CC6=C5NC=C6C[C@H]7C(=O)N[C@@H](C(=O)N7)CC8=CC=CC=C8)CC9=CC=CC=C9

  • Inchi: InChI=1S/C40H36N6O4/c47-35-30(18-23-10-3-1-4-11-23)42-36(48)31(43-35)20-25-22-41-34-26(25)14-9-16-28(34)40-21-33-37(49)44-32(19-24-12-5-2-6-13-24)38(50)46(33)39(40)45-29-17-8-7-15-27(29)40/h1-17,22,30-33,39,41,45H,18-21H2,(H,42,48)(H,43,47)(H,44,49)/t30-,31+,32-,33+,39-,40-/m1/s1

  • Inchikey: AWMBNXCUMNOLQI-JQLKQZRRSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C40H36N6O4

  • Molecular weight: 664.70

  • Monoisotopic mass: 664.27980365

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