Cas no 101910-72-9 (Picras-2-en-21-oicacid,15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI))

Picras-2-en-21-oicacid,15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI) structure
101910-72-9 structure
Product Name:Picras-2-en-21-oicacid,15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI)
CAS No:101910-72-9
MF:C28H36O11
MW:548.57884979248
CID:157848
PubChem ID:6438914
Update Time:2025-04-19

Picras-2-en-21-oicacid,15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI) Chemical and Physical Properties

Names and Identifiers

    • Picras-2-en-21-oicacid,15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI)
    • bruceanol F
    • Picras-2-en-21-oicacid,15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-,methyl ester,
    • yadanzioside N aglycone
    • methyl (11beta,12alpha,13beta,15beta)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-epoxypicras-2-en-21-oate
    • Picras-2-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))-
    • Q27133977
    • (11beta,12alpha,15beta(E))-15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-picras-2-en-21-oic acid methyl ester
    • methyl (1R,2S,3R,6R,8S,9S,13S,14S,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-11,15,16-trihydroxy-9,13-dimethyl-4,12-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-10-ene-17-carboxylate
    • CHEBI:65528
    • methyl (11beta,12alpha,15beta)-15-{[(2E)-3,4-dimethylpent-2-enoyl]oxy}-2,11,12-trihydroxy-1,16-dioxo-13,20-epoxypicras-2-en-21-oate
    • DTXSID501100949
    • 101910-72-9
    • Inchi： 1S/C28H36O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h7-8,11,13-14,16,18-21,23,29,31,33H,9-10H2,1-6H3/b12-8+/t13-,14+,16-,18-,19-,20-,21-,23+,26+,27-,28+/m1/s1
    • InChI Key： PCKQDAAUYVCTJJ-XYGKKIDYSA-N
    • SMILES： O1C[C@@]23[C@H]4C[C@H]5[C@H](C)C=C(C([C@]5(C)[C@H]2[C@H]([C@@H]([C@]1(C(=O)OC)[C@@H]3[C@H](C(=O)O4)OC(/C=C(\C)/C(C)C)=O)O)O)=O)O

Computed Properties

  • Exact Mass: 548.225762g/mol
  • Monoisotopic Mass: 548.225762g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 39
  • Rotatable Bond Count: 6
  • Complexity: 1190
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 11
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Molecular Weight: 548.6g/mol
  • XLogP3: 2.3
  • Topological Polar Surface Area: 166?2

Picras-2-en-21-oicacid,15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI) Related Literature

101910-72-9 (Picras-2-en-21-oicacid,15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI)) Related Products

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