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Substance Name: Bruceanol E
RN: 152645-85-7
InChIKey: QUFIQQXAIBYXLR-HEVMZGAASA-N

Note

  • Isolated from Brucea antidysenterica.

Molecular Weight

  • 550.597
 
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Names and Synonyms

Name of Substance

  • Bruceanol E

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 152645-85-7

System Generated Number

  • 0152645857

Structure Descriptors

InChI

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

InChIKey

QUFIQQXAIBYXLR-HEVMZGAASA-N

Smiles

O[C@H]1[C@@]2([C@H]([C@H](C)CC1=O)C[C@H]1OC([C@@H]([C@@H]3[C@@]41OC[C@@]3(C(OC)=O)[C@@H](O)[C@@H]([C@H]24)O)OC(=O)\C=C(/C)C(C)C)=O)C