Cas no 57629-50-2 (Picras-3-en-21-oic acid, 13,20-epoxy-1,11, 12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1.beta.,11.beta.,12.alpha.,15.beta.)-)

Picras-3-en-21-oic acid, 13,20-epoxy-1,11, 12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1.beta.,11.beta.,12.alpha.,15.beta.)- structure
57629-50-2 structure
Product Name:Picras-3-en-21-oic acid, 13,20-epoxy-1,11, 12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1.beta.,11.beta.,12.alpha.,15.beta.)-
CAS No:57629-50-2
MF:C26H34O11
MW:522.541569232941
CID:859820
PubChem ID:322357
Update Time:2025-04-19

Picras-3-en-21-oic acid, 13,20-epoxy-1,11, 12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1.beta.,11.beta.,12.alpha.,15.beta.)- Chemical and Physical Properties

Names and Identifiers

    • Picras-3-en-21-oic acid, 13,20-epoxy-1,11, 12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1.beta.,11.beta.,12.alpha.,15.beta.)-
    • Picras-3-en-21-oic acid, 13,20-epoxy-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1.β.,11.β.,12.α.,15.β.)-
    • ((1RS)-isobornyl)-methyl ether
    • ((1RS)-Isobornyl)-methyl-aether
    • 1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
    • 1,7,7-trimethyl-bicyclo[2.2.1]heptan-2-ol
    • Bornane, 2-methoxy-, exo-
    • Bornane, 2-methoxy-, exo- (8ci)
    • Einecs 226-228-2
    • endo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
    • Ether, isobornyl methyl
    • exo-bornan
    • isoborneol methyl ether
    • isobornyl alcohol
    • isobrucein A
    • isobruceine
    • L-isoborneol
    • O-Methyl-isoborneol
    • 57629-50-2
    • C08769
    • Q27106962
    • methyl (1beta,11beta,12alpha,15beta)-1,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
    • methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
    • CHEBI:5987
    • NCI60_002273
    • NSC279503
    • CHEMBL1979791
    • NSC-279503
    • DTXSID20973202
    • Methyl 1,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
    • Neuro_000141
    • Picras-3-en-21-oic acid,20-epoxy-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1.beta.,11.beta.,12.alpha.,15.beta.)-
    • Picras-4-en-21-oic acid,20-epoxy-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester
    • delaumonone B
    • isobruceine A
    • Inchi： 1S/C26H34O11/c1-10(2)6-15(28)37-17-19-25-9-35-26(19,23(33)34-5)21(31)16(29)18(25)24(4)12(8-14(25)36-22(17)32)11(3)7-13(27)20(24)30/h7,10,12,14,16-21,29-31H,6,8-9H2,1-5H3/t12-,14+,16+,17+,18+,19+,20+,21-,24-,25+,26-/m0/s1
    • InChI Key： NTBOLWMPXFGUHO-FTSLJJEMSA-N
    • SMILES： O1C[C@@]23[C@H]4C[C@H]5C(C)=CC([C@H]([C@]5(C)[C@H]2[C@H]([C@@H]([C@]1(C(=O)OC)[C@@H]3[C@H](C(=O)O4)OC(CC(C)C)=O)O)O)O)=O

Computed Properties

  • Exact Mass: 522.21000
  • Monoisotopic Mass: 522.21011190g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 37
  • Rotatable Bond Count: 6
  • Complexity: 1080
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 11
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.3
  • Topological Polar Surface Area: 166?2

Experimental Properties

  • PSA: 165.89000
  • LogP: -0.31800

Picras-3-en-21-oic acid, 13,20-epoxy-1,11, 12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1.beta.,11.beta.,12.alpha.,15.beta.)- Related Literature

Related Categories

57629-50-2 (Picras-3-en-21-oic acid, 13,20-epoxy-1,11, 12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1.beta.,11.beta.,12.alpha.,15.beta.)-) Related Products

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