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Substance Name: Bruceanol A
RN: 101391-06-4
InChIKey: QSNVEJIGBNLCQI-KMRSUJGASA-N

Note

  • Isolated from Brucea antidysenterica.

Molecular Weight

  • 542.534
 
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Names and Synonyms

Name of Substance

  • Bruceanol A

Synonym

  • Bruceanol-A

Systematic Name

  • Picras-3-en-21-oic acid, 15-(benzoyloxy)-13,20-epoxy-1,11,12-trihydroxy-2,16-dioxo-, methyl ester, (1beta,11beta,12alpha,15beta)-

Registry Numbers

CAS Registry Number

  • 101391-06-4

System Generated Number

  • 0101391064

Structure Descriptors

InChI

1S/C28H30O11/c1-12-9-15(29)21(31)26(2)14(12)10-16-27-11-37-28(25(35)36-3,22(32)17(30)19(26)27)20(27)18(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-9,14,16-22,30-32H,10-11H2,1-3H3/t14-,16+,17+,18+,19+,20+,21+,22-,26-,27?,28+/m0/s1

InChIKey

QSNVEJIGBNLCQI-KMRSUJGASA-N

Smiles

O1C[C@@]23[C@H]4[C@@]5(C)[C@H](O)C(=O)C=C([C@@H]5C[C@H]3OC([C@@H]([C@@H]2[C@]1(C(OC)=O)[C@H](O)[C@@H]4O)OC(c1ccccc1)=O)=O)C