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Substance Name: Isobrucein B
RN: 53663-03-9
InChIKey: WAYNIXHIORQRDI-RWLFMTGCSA-N

Note

  • Isolated from Cedronia granatensis.

Molecular Formula

  • C23-H28-O11

Molecular Weight

  • 480.463
 
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Names and Synonyms

Name of Substance

  • Isobrucein B

Synonyms

  • ISOBRUCEINE B
  • NSC 238181

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 53663-03-9

System Generated Number

  • 0053663039

Structure Descriptors

InChI

1S/C23H28O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10,12-18,26-28H,6-7H2,1-4H3/t10-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1

InChIKey

WAYNIXHIORQRDI-RWLFMTGCSA-N

Smiles

C1([C@@H]([C@@H]2[C@@]34[C@H](C[C@@H]5[C@@]([C@@H](C(C=C5C)=O)O)(C)[C@H]4[C@H]([C@@H]([C@]2(OC3)C(=O)OC)O)O)O1)OC(=O)C)=O