Cas no 81610-86-8 (Picras-3-en-21-oicacid,13,20-epoxy-11,12-dihydroxy-3,15-bis[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI))

Picras-3-en-21-oicacid,13,20-epoxy-11,12-dihydroxy-3,15-bis[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI) structure
81610-86-8 structure
Product Name:Picras-3-en-21-oicacid,13,20-epoxy-11,12-dihydroxy-3,15-bis[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI)
CAS No:81610-86-8
MF:C31H38O12
MW:602.626230716705
CID:729612
PubChem ID:157905
Update Time:2025-04-19

Picras-3-en-21-oicacid,13,20-epoxy-11,12-dihydroxy-3,15-bis[(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,13,20-epoxy-11,12-dihydroxy-3,15-bis[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI)
    • Picras-3-en-21-oic acid, 13,20-epoxy-11,12-dihydroxy-3,15-bis(3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-
    • Methyl 11,12-dihydroxy-3,15-bis[(3-methylbut-2-enoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
    • 81610-86-8
    • DTXSID301002088
    • Inchi： 1S/C31H38O12/c1-13(2)8-19(33)42-22-15(5)16-10-18-30-12-40-31(28(38)39-7,26(36)21(35)24(30)29(16,6)11-17(22)32)25(30)23(27(37)41-18)43-20(34)9-14(3)4/h8-9,16,18,21,23-26,35-36H,10-12H2,1-7H3/t16?,18-,21-,23-,24-,25-,26+,29+,30-,31+/m1/s1
    • InChI Key： UCKLRPHHKIYXNQ-XVQGVMRASA-N
    • SMILES： O1C[C@@]23[C@H]4CC5C(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)=O)O)O)=O)OC(/C=C(\C)/C)=O

Computed Properties

  • Exact Mass: 602.236327
  • Monoisotopic Mass: 602.236327
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 43
  • Rotatable Bond Count: 8
  • Complexity: 1380
  • 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: 2.5
  • Topological Polar Surface Area: 172

Experimental Properties

  • Density: 1.38
  • Boiling Point: 765°C at 760 mmHg
  • Flash Point: 244.6°C
  • Refractive Index: 1.588

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

81610-86-8 (Picras-3-en-21-oicacid,13,20-epoxy-11,12-dihydroxy-3,15-bis[(3-methyl-1-oxo-2-butenyl)oxy]-2,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI)) Related Products

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