Cas no 53683-73-1 ((1beta,11alpha,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-methylbutanoate)

(1beta,11alpha,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-methylbutanoate structure
53683-73-1 structure
Product Name:(1beta,11alpha,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-methylbutanoate
CAS No:53683-73-1
MF:C25H34O9
MW:478.532068729401
CID:938957
PubChem ID:428489
Update Time:2025-04-19

(1beta,11alpha,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-methylbutanoate Chemical and Physical Properties

Names and Identifiers

    • (1beta,11alpha,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-methylbutanoate
    • AILANTHINONE
    • (1beta,11beta,12alpha,15beta)-11,20-Epoxy-1,11,12-trihydroxy-15-(2-methyl-1-oxobutoxy)picras-3-ene-2,16-dione
    • Picras-3-ene-2,16-dione, 11,20-epoxy-1,11,12-trihydroxy-15-(2-methyl-1-oxobutoxy)-, (1beta,11beta,12alpha,15beta)-
    • 53683-73-1
    • NSC 277285
    • CHEMBL1980182
    • NSC-277285
    • NSC277285
    • 1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-methylbutanoate
    • DTXSID60968450
    • NSC238187
    • Picras-3-ene-2, 11,20-epoxy-1,11,12-trihydroxy-15-(2-methyl-1-oxobutoxy)-, (1.beta.,11.beta.,12.alpha.,15.vwr.)-
    • (4,5,17-trihydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-8-yl) 2-methylbutanoate
    • NSC-238187
    • Inchi： 1S/C25H34O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,12-13,15-19,22,27-28,31H,6,8-9H2,1-5H3
    • InChI Key： GCIFFNDSOLTCAI-UHFFFAOYSA-N
    • SMILES： O1CC23C4CC5C(C)=CC(C(C5(C)C2C1(C(C(C)C3C(C(=O)O4)OC(C(C)CC)=O)O)O)O)=O

Computed Properties

  • Exact Mass: 478.22000
  • Monoisotopic Mass: 478.22
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 34
  • Rotatable Bond Count: 4
  • Complexity: 975
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 140A^2
  • XLogP3: 1.1

Experimental Properties

  • Density: 1.38
  • Boiling Point: 672.3°C at 760 mmHg
  • Flash Point: 226.2°C
  • Refractive Index: 1.595
  • PSA: 139.59000
  • LogP: 0.73400

(1beta,11alpha,12alpha,15beta)-1,11,12-trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 2-methylbutanoate Related Literature

Related Categories

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