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3,11-diketofusidic acid

  • Formula: C31H44O6

  • Molecular weight: 512.70

  • Smiles: CCC(=O)OC1CC2(C3CCC4C(C(=O)CCC4(C3C(=O)CC2C1=C(CCC=C(C)C)C(=O)O)C)C)C

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3,11-diketofusidic acid

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

Names

  • Mycotoxin name: 3,11-diketofusidic acid

  • First synonym: None

  • Synonyms: (2Z)-6-methyl-2-[(4S,8S,9R,10S,13R,14R,16S)-4,10,14-trimethyl-3,11-dioxo-16-propanoyloxy-1,2,4,5,6,7,8,9,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]hept-5-enoic acid,29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dioxo-, (4alpha,8alpha,9beta,13alpha,14beta,16beta,17Z)-

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Structure

  • Smiles: CCC(=O)OC1CC2(C3CCC4C(C(=O)CCC4(C3C(=O)CC2C1=C(CCC=C(C)C)C(=O)O)C)C)C

  • Isomeric smiles: CCC(=O)O[C@H]\1C[C@@]2([C@H]3CCC4[C@@H](C(=O)CC[C@@]4([C@@H]3C(=O)C[C@H]2/C1=C(\CCC=C(C)C)/C(=O)O)C)C)C

  • Inchi: InChI=1S/C31H44O6/c1-7-26(34)37-25-16-31(6)21-12-11-20-18(4)23(32)13-14-30(20,5)28(21)24(33)15-22(31)27(25)19(29(35)36)10-8-9-17(2)3/h9,18,20-22,25,28H,7-8,10-16H2,1-6H3,(H,35,36)/b27-19-/t18-,20?,21-,22-,25-,28-,30-,31+/m0/s1

  • Inchikey: NLRZOLNLGXHZPV-FIPZVDMCSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C31H44O6

  • Molecular weight: 512.70

  • Monoisotopic mass: 512.31378912

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