Cas no 79439-85-3 (Picras-1-en-21-oicacid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2-(b-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI))

Picras-1-en-21-oicacid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2-(b-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI) structure
79439-85-3 structure
Product Name:Picras-1-en-21-oicacid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2-(b-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI)
CAS No:79439-85-3
MF:C34H46O16
MW:710.719452381134
CID:563605
PubChem ID:6436226
Update Time:2025-04-19

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

Names and Identifiers

    • Picras-1-en-21-oicacid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2-(b-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-,methyl ester, (11b,12a,15b)- (9CI)
    • bruceantinoside A
    • Bruceantinoside-A
    • Picras-1-en-21-oicacid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-2-(b-D-glucopyranosyloxy)-11,12-dihydroxy-3,
    • Picras-1-en-21-oic acid, 13,20-epoxy-2-(.beta.-D-glucopyranosyloxy)-11,12-dihydroxy-15-[(3,4-dimethyl-1-oxo-2-pentenyl)oxy]-3,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-
    • CHEMBL2029091
    • 79439-85-3
    • NSC 333530
    • Picras-1-en-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2-(beta-D-glucopyranosyloxy)-11,12-dihydroxy-3,16-dioxo-, methyl ester, (11beta,12alpha,15beta(E))-
    • Methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
    • NSC333530
    • SCHEMBL22749780
    • Methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate
    • AKOS040761432
    • NSC-333530
    • Inchi： 1S/C34H46O16/c1-12(2)13(3)7-19(36)50-25-27-33-11-46-34(27,31(44)45-6)28(42)24(41)26(33)32(5)9-16(20(37)14(4)15(32)8-18(33)49-29(25)43)47-30-23(40)22(39)21(38)17(10-35)48-30/h7,9,12,14-15,17-18,21-28,30,35,38-42H,8,10-11H2,1-6H3/b13-7+/t14-,15-,17+,18+,21+,22-,23+,24+,25+,26+,27+,28-,30+,32-,33+,34?/m0/s1
    • InChI Key： ASHBUMOFZXVPPC-YRJIJCOLSA-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](C1(C(=O)OC)[C@@H]3[C@H](C(=O)O4)OC(/C=C(\C)/C(C)C)=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)=O

Computed Properties

  • Exact Mass: 710.27858538g/mol
  • Monoisotopic Mass: 710.27858538g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 6
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 50
  • Rotatable Bond Count: 9
  • Complexity: 1490
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 15
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.9
  • Topological Polar Surface Area: 245?2

Experimental Properties

  • Color/Form: Powder
  • Density: 1.5±0.1 g/cm3
  • Boiling Point: 898.4±65.0 °C at 760 mmHg
  • Flash Point: 280.4±27.8 °C
  • Vapor Pressure: 0.0±0.6 mmHg at 25°C

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

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

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

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