Cas no 14907-99-4 (Picras-3-en-21-oicacid,3,11,12-tris(acetyloxy)-13,20-epoxy-15-[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI))

Picras-3-en-21-oicacid,3,11,12-tris(acetyloxy)-13,20-epoxy-15-[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI) structure
14907-99-4 structure
Product Name:Picras-3-en-21-oicacid,3,11,12-tris(acetyloxy)-13,20-epoxy-15-[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI)
CAS No:14907-99-4
MF:C32H38O14
MW:646.635731220245
CID:164798
PubChem ID:167190
Update Time:2025-04-19

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

Names and Identifiers

    • Picras-3-en-21-oicacid,3,11,12-tris(acetyloxy)-13,20-epoxy-15-[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI)
    • 11,12-diacetoxybrusatol-3-yl acetate
    • Picras-3-en-21-oicacid,3,11,12-tris(acetyloxy)-13,20-epoxy-15-[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-,methyl ester, (11b,
    • Picras-3-en-21-oic acid, 13,20-epoxy-3,11,12-trihydroxy-15-((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, methyl ester, triacetate (11beta,12alpha,15beta)-
    • DTXSID80933544
    • 14907-99-4
    • Brusatol triacetate
    • Methyl 3,11,12-tris(acetyloxy)-15-[(3-methylbut-2-enoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
    • Inchi： 1S/C32H38O14/c1-13(2)9-21(37)46-24-26-31-12-41-32(26,29(39)40-8)27(44-17(6)35)23(43-16(5)34)25(31)30(7)11-19(36)22(42-15(4)33)14(3)18(30)10-20(31)45-28(24)38/h9,18,20,23-27H,10-12H2,1-8H3/t18-,20+,23+,24+,25+,26+,27?,30-,31+,32-/m0/s1
    • InChI Key： GHLQMCNLHRHSCF-MDOUDAHOSA-N
    • SMILES： O1C[C@@]23[C@H]4C[C@H]5C(C)=C(C(C[C@]5(C)[C@H]2[C@H](C([C@]1(C(=O)OC)[C@@H]3[C@H](C(=O)O4)OC(/C=C(\C)/C)=O)OC(C)=O)OC(C)=O)=O)OC(C)=O

Computed Properties

  • Exact Mass: 646.22614
  • Monoisotopic Mass: 646.22615588g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 14
  • Heavy Atom Count: 46
  • Rotatable Bond Count: 11
  • Complexity: 1490
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.6
  • Topological Polar Surface Area: 184?2

Experimental Properties

  • PSA: 184.1

Picras-3-en-21-oicacid,3,11,12-tris(acetyloxy)-13,20-epoxy-15-[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI) Related Literature

14907-99-4 (Picras-3-en-21-oicacid,3,11,12-tris(acetyloxy)-13,20-epoxy-15-[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI)) Related Products

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