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Substance Name: Bruceanic acid B
RN: 132616-54-7
InChIKey: WPXXXQOSXRQJOB-UHFFFAOYSA-N

Note

  • From Brucea antidysenterica.

Molecular Formula

  • C27-H30-O12

Molecular Weight

  • 546.522
 
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Names and Synonyms

Name of Substance

  • Bruceanic acid B

Systematic Name

  • 3,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyl-4-(benzoyloxy)octahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, (3S-(3alpha,3aalpha,4alpha,6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))-

Registry Numbers

CAS Registry Number

  • 132616-54-7

System Generated Number

  • 0132616547

Structure Descriptors

InChI

1S/C27H30O12/c1-12(28)14-9-15-26-11-37-27(24(35)36-3,21(32)17(31)19(26)25(14,2)10-16(29)30)20(26)18(23(34)38-15)39-22(33)13-7-5-4-6-8-13/h4-8,14-15,17-21,31-32H,9-11H2,1-3H3,(H,29,30)

InChIKey

WPXXXQOSXRQJOB-UHFFFAOYSA-N

Smiles

C1([C@@H]([C@@H]2[C@@]34[C@@H]([C@@](C)(CC(O)=O)[C@@H](C(C)=O)C[C@@H]3O1)[C@@H](O)[C@@H](O)[C@@]2(C(OC)=O)OC4)OC(c1ccccc1)=O)=O