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Betaenone e

  • Formula: C20H34O4

  • Molecular weight: 338.50

  • Smiles: CCC(C)C1C(C2C(CC(CC2C(=O)C1(C)O)(C)O)C)(C)C(=O)C

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Betaenone e

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

  • Mycotoxin name: Betaenone e

  • First synonym: Betaenone e

  • Synonyms: Betaenone E,UNII-W1W8SL684W,W1W8SL684W,88899-17-6,1(2H)-Naphthalenone, 4-acetyloctahydro-2,7-dihydroxy-2,4,5,7-tetramethyl-3-((1R)-1-methylpropyl)-, (2S,3R,4R,4aS,5R,7R,8aS)-,1(2H)-Naphthalenone, 4-acetyloctahydro-2,7-dihydroxy-2,4,5,7-tetramethyl-3-(1-methylpropyl)-, (2S-(2alpha,3beta(S*),4beta,4abeta,5beta,7alpha,8aalpha))-

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Structure

  • Smiles: CCC(C)C1C(C2C(CC(CC2C(=O)C1(C)O)(C)O)C)(C)C(=O)C

  • Isomeric smiles: CC[C@@H](C)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)C

  • Inchi: InChI=1S/C20H34O4/c1-8-11(2)16-19(6,13(4)21)15-12(3)9-18(5,23)10-14(15)17(22)20(16,7)24/h11-12,14-16,23-24H,8-10H2,1-7H3/t11-,12-,14+,15+,16-,18-,19-,20+/m1/s1

  • Inchikey: BXYJNGPPYVDNSK-GBLNRLCBSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C20H34O4

  • Molecular weight: 338.50

  • Monoisotopic mass: 338.24570956

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