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Substance Name: 12-Acetyl-3,15-disenecioyl bruceolide
RN: 81612-60-4
InChIKey: PPKRECYSJWUFCI-JVJJDCHPSA-N

Molecular Formula

  • C33-H40-O13

Molecular Weight

  • 644.666
 
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Names and Synonyms

Results Name

  • 12-Acetyl-3,15-disenecioyl bruceolide

Synonyms

  • 12-Acetyl-3,15-disenecioyl bruceolide
  • Methyl (11beta,12alpha,15beta)-12-(acetyloxy)-13,20-epoxy-11-hydroxy-3,15-bis((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate
  • Methyl 12-(acetyloxy)-13,20-epoxy-11-hydroxy-3,15-bis((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxopicras-3-en-21-oate (11beta,12alpha,15beta)-

Systematic Name

  • Picras-3-en-21-oic acid, 12-(acetyloxy)-13,20-epoxy-11-hydroxy-3,15-bis((3-methyl-1-oxo-2-butenyl)oxy)-2,16-dioxo-, methyl ester, (11beta,12alpha,15beta)-

Registry Numbers

CAS Registry Number

  • 81612-60-4

System Generated Number

  • 0081612604

Structure Descriptors

InChI

1S/C33H40O13/c1-14(2)9-21(36)45-24-16(5)18-11-20-32-13-42-33(30(40)41-8,27(32)25(29(39)44-20)46-22(37)10-15(3)4)28(43-17(6)34)23(38)26(32)31(18,7)12-19(24)35/h9-10,18,20,23,25-28,38H,11-13H2,1-8H3/t18-,20+,23+,25+,26+,27+,28-,31-,32+,33-/m0/s1

InChIKey

PPKRECYSJWUFCI-JVJJDCHPSA-N

Smiles

C1(=O)C(OC(\C=C(\C)C)=O)=C(C)[C@H]2[C@@](C1)([C@@H]1[C@]34[C@@H]([C@@H](OC(\C=C(\C)C)=O)C(O[C@H]3C2)=O)[C@@](C(OC)=O)([C@H]([C@@H]1O)OC(C)=O)OC4)C