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Substance Name: Bruceanic acid A methyl ester
RN: 53663-08-4
InChIKey: YGHOWFTZPVOCHA-MDWZMJQESA-N

Note

  • From Brucea antidysenterica.

Molecular Weight

  • 566.596
 
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Names and Synonyms

Name of Substance

  • Bruceanic acid A methyl ester

Synonym

  • Methyl bruceanic acid A

Systematic Name

  • 3,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyl-4-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)octahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, methyl ester, (3S-(3alpha,3aalpha,4alpha(E),6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))-

Registry Numbers

CAS Registry Number

  • 53663-08-4

System Generated Number

  • 0053663084

Structure Descriptors

InChI

1S/C28H38O12/c1-12(2)13(3)8-17(30)40-20-22-27-11-38-28(22,25(35)37-7)23(33)19(32)21(27)26(5,10-18(31)36-6)15(14(4)29)9-16(27)39-24(20)34/h8,12,15-16,19-23,32-33H,9-11H2,1-7H3/b13-8+

InChIKey

YGHOWFTZPVOCHA-MDWZMJQESA-N

Smiles

C1([C@@H](OC(\C=C(/C)C(C)C)=O)[C@@H]2[C@@]34[C@@H](C[C@@H](C(C)=O)[C@@](CC(OC)=O)(C)[C@@H]4[C@@H]([C@@H]([C@@]2(C(OC)=O)OC3)O)O)O1)=O