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Substance Name: Bruceanol B
RN: 101391-05-3
InChIKey: NZDAVMOPAYYVCK-FIUJHEBUSA-N

Note

  • Isolated from Brucea antidysenterica.

Molecular Weight

  • 536.57
 
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Names and Synonyms

Name of Substance

  • Bruceanol B

Synonym

  • Bruceanol-B

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 101391-05-3

System Generated Number

  • 0101391053

Structure Descriptors

InChI

1S/C27H36O11/c1-5-6-7-8-16(29)38-18-20-26-11-36-27(20,24(34)35-4)22(32)17(30)19(26)25(3)13(10-15(26)37-23(18)33)12(2)9-14(28)21(25)31/h9,13,15,17-22,30-32H,5-8,10-11H2,1-4H3/t13-,15+,17+,18+,19+,20+,21+,22-,25-,26?,27+/m0/s1

InChIKey

NZDAVMOPAYYVCK-FIUJHEBUSA-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(CCCCC)=O)=O)C