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Substance Name: Bruceanic acid C
RN: 132587-60-1
InChIKey: OHZFUWABZIZYPL-WOONRUIUSA-N

Note

  • From Brucea antidysenterica.

Molecular Formula

  • C29-H38-O14

Molecular Weight

  • 610.605
 
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Names and Synonyms

Name of Substance

  • Bruceanic acid C

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 132587-60-1

System Generated Number

  • 0132587601

Structure Descriptors

InChI

1S/C29H38O14/c1-12(27(4,5)43-14(3)31)8-19(33)42-22-23-28-11-40-29(23,26(37)39-7)24(35)21(34)20(28)16(10-18(32)38-6)15(13(2)30)9-17(28)41-25(22)36/h8,15-17,20-24,34-35H,9-11H2,1-7H3/b12-8+/t15-,16-,17+,20+,21+,22+,23+,24-,28?,29+/m1/s1

InChIKey

OHZFUWABZIZYPL-WOONRUIUSA-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)OC(=O)C)C)=O)=O