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Substance Name: Bruceanol H
RN: 168569-27-5
InChIKey: OFEQMSZQMBVXLR-LGRIYEHFSA-N

Note

  • Isolated from Brucea antidysenterica.

Molecular Formula

  • C28-H38-O11

Molecular Weight

  • 550.597
 
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Names and Synonyms

Name of Substance

  • Bruceanol H

Synonyms

  • Bruceanol H
  • Bruceanol II
  • Methyl 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxopicrasan-21-oate (11beta,12alpha,15beta(E))-

Systematic Name

  • Picrasan-21-oic acid, 15-((3,4-dimethyl-1-oxo-2-pentenyl)oxy)-13,20-epoxy-2,11,12-trihydroxy-1,16-dioxo-, methyl ester (11beta,12alpha,15beta(E))-

Registry Numbers

CAS Registry Number

  • 168569-27-5

System Generated Number

  • 0168569275

Structure Descriptors

InChI

1S/C28H38O11/c1-11(2)12(3)8-17(30)39-19-21-27-10-37-28(21,25(35)36-6)23(33)18(31)20(27)26(5)14(9-16(27)38-24(19)34)13(4)7-15(29)22(26)32/h8,11,13-16,18-21,23,29,31,33H,7,9-10H2,1-6H3/b12-8+/t13-,14+,15?,16-,18-,19?,20-,21-,23?,26+,27-,28+/m1/s1

InChIKey

OFEQMSZQMBVXLR-LGRIYEHFSA-N

Smiles

C1([C@@H]([C@@H]2[C@@]34[C@H](C[C@@H]5[C@@]([C@H]4[C@H]([C@@H]([C@]2(OC3)C(=O)OC)O)O)(C([C@@H](C[C@H]5C)O)=O)C)O1)OC(\C=C(\C(C)C)C)=O)=O