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Substance Name: Bruceanic acid D
RN: 132587-61-2
InChIKey: FKCBKHBQLCJMBJ-USLLDNLKSA-N

Note

  • From Brucea antidysenterica.

Molecular Weight

  • 568.568
 
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Names and Synonyms

Name of Substance

  • Bruceanic acid D

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 132587-61-2

System Generated Number

  • 0132587612

Structure Descriptors

InChI

1S/C27H36O13/c1-11(25(3,4)35)7-17(30)40-20-21-26-10-38-27(21,24(34)37-6)22(32)19(31)18(26)14(9-16(29)36-5)13(12(2)28)8-15(26)39-23(20)33/h7,13-15,18-22,31-32,35H,8-10H2,1-6H3/b11-7+/t13?,14?,15?,18?,19-,20?,21?,22+,26?,27-/m0/s1

InChIKey

FKCBKHBQLCJMBJ-USLLDNLKSA-N

Smiles

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