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Substance Name: Bruceanol C
RN: 114586-21-9
InChIKey: ZIQXGRZNRFCISN-OFGJEKSYSA-N

Note

  • Isolated from the stem of Brucea antidysenterica.

Molecular Weight

  • 618.628
 
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Names and Synonyms

Name of Substance

  • Bruceanol C

Systematic Name

  • Picras-3-en-21-oic acid, 15-((4-(acetyloxy)-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

  • 114586-21-9

System Generated Number

  • 0114586219

Structure Descriptors

InChI

1S/C31H38O13/c1-12-8-17(34)24(37)29(6)15(12)10-18-30-11-42-31(27(40)41-7,25(38)21(36)23(29)30)22(30)19(26(39)43-18)20(35)16(33)9-13(2)28(4,5)44-14(3)32/h8-9,15,18-19,21-25,36-38H,10-11H2,1-7H3/b13-9+/t15-,18+,19+,21+,22+,23+,24+,25-,29-,30?,31+/m0/s1

InChIKey

ZIQXGRZNRFCISN-OFGJEKSYSA-N

Smiles

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