Cas no 25514-30-1 (Picras-3-en-21-oicacid,13,20-epoxy-3,11,12-trihydroxy-15-[[(2E)-4-hydroxy-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-2,16-dioxo-,(11b,12a,15b)-)

Picras-3-en-21-oicacid,13,20-epoxy-3,11,12-trihydroxy-15-[[(2E)-4-hydroxy-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-2,16-dioxo-,(11b,12a,15b)- structure
25514-30-1 structure
Product Name:Picras-3-en-21-oicacid,13,20-epoxy-3,11,12-trihydroxy-15-[[(2E)-4-hydroxy-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-2,16-dioxo-,(11b,12a,15b)-
CAS No:25514-30-1
MF:C28H36O12
MW:564.578249931335
CID:265895
PubChem ID:5315509
Update Time:2025-04-19

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

Names and Identifiers

    • Picras-3-en-21-oicacid,13,20-epoxy-3,11,12-trihydroxy-15-[[(2E)-4-hydroxy-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-2,16-dioxo-,(11b,12a,15b)-
    • Bruceine C
    • Picras-3-en-21-oicacid,13,20-epoxy-3,11,12-trihydroxy-15-[[(2E)-4-hydroxy-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-2,16-dioxo-,(
    • Bruceaentinol
    • Bruceantinol
    • BRUCEIN C
    • NSC305730
    • CHEMBL251697
    • SCHEMBL5928639
    • HY-N10900
    • 25514-30-1
    • Picras-3-en-21-oic acid, 13, 20-epoxy-3,11,12-trihydroxy-15-[ (4-hydro xy-3, 4-dimethyl-1-oxo-2-pentenyl)oxy]-2,16-dioxo-, methyl ester, [11. beta.,12.alpha.,15.beta.(E)]-
    • methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
    • CS-0637469
    • methyl (1R, 2S, 3R, 6R, 8R, 13S, 14R, 15R, 16S, 17S)-10, 15, 16-trihydroxy-3-[(E)-4-hydroxy-3, 4-dimethylpent-2-enoyl]oxy-9, 13-dimethyl-4, 11-dioxo-5, 18-dioxapentacyclo[12.5.0.01, 6.02, 17.08, 13]nonadec-9-ene-17-carboxylate
    • 2H-3,1-bc]pyran-3.alpha.(1H)-carboxylic acid, 3a,4,5,6a.beta.,7,7a.alpha.,10,11,11a,11b.alpha.-decahydro-1.beta.,2.alpha.,4.beta.,9-tetrahydroxy-8,11a.beta.-dimethyl-5,10-dioxo-, methyl ester, 4-(4-hydroxy-3,4-dimethyl-2-pentenoate)
    • Picras-3-en-21-oic acid,20-epoxy-3,11,12-trihydroxy-15-[(4-hydroxy-3,4-dimethyl-1-oxo-2-pentenyl)oxy]-2,16-dioxo-, methyl ester, [11.beta.,12.alpha.,15.beta.(E)]-
    • DTXSID80713222
    • methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-10,15,16-trihydroxy-3-[(Z)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
    • NSC-305730
    • Inchi： 1S/C28H36O12/c1-11(25(3,4)36)7-16(30)40-19-21-27-10-38-28(21,24(35)37-6)22(33)18(32)20(27)26(5)9-14(29)17(31)12(2)13(26)8-15(27)39-23(19)34/h7,13,15,18-22,31-33,36H,8-10H2,1-6H3/b11-7+/t13-,15+,18+,19+,20+,21+,22-,26-,27+,28-/m0/s1
    • InChI Key： KCVFVYXSNLKEHU-UIJGDLPGSA-N
    • SMILES： O1C[C@@]23[C@H]4C[C@H]5C(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)O

Computed Properties

  • Exact Mass: 564.22100
  • Monoisotopic Mass: 564.22067658g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 40
  • Rotatable Bond Count: 6
  • Complexity: 1250
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 10
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.2
  • Topological Polar Surface Area: 186?2

Experimental Properties

  • Color/Form: Powder
  • PSA: 186.12000
  • LogP: 0.26800

Picras-3-en-21-oicacid,13,20-epoxy-3,11,12-trihydroxy-15-[[(2E)-4-hydroxy-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-2,16-dioxo-,(11b,12a,15b)- Related Literature

Related Categories

25514-30-1 (Picras-3-en-21-oicacid,13,20-epoxy-3,11,12-trihydroxy-15-[[(2E)-4-hydroxy-3,4-dimethyl-1-oxo-2-penten-1-yl]oxy]-2,16-dioxo-,(11b,12a,15b)-) Related Products

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