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Substance Name: Bruceajavanin A
RN: 161043-66-9
InChIKey: ZTCBOAIWPIKLEJ-DAMXAWHRSA-N

Note

  • Isolated from the stems of Brucea javanica.

Molecular Weight

  • 568.7462
 
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Names and Synonyms

Name of Substance

  • Bruceajavanin A

Systematic Name

  • Cholesta-1,14-dien-3-one, 7,21-bis(acetyloxy)-21,23:24,25-diepoxy-4,4,8-trimethyl-, (5alpha,7alpha,13alpha,17alpha,20S,21R,23R,24S)-

Registry Numbers

CAS Registry Number

  • 161043-66-9

System Generated Number

  • 0161043669

Structure Descriptors

InChI

1S/C34H48O7/c1-18(35)38-27-17-25-30(3,4)26(37)13-15-33(25,8)24-12-14-32(7)21(10-11-23(32)34(24,27)9)20-16-22(28-31(5,6)41-28)40-29(20)39-19(2)36/h11,13,15,20-22,24-25,27-29H,10,12,14,16-17H2,1-9H3/t20-,21-,22+,24+,25-,27+,28-,29-,32-,33+,34-/m0/s1

InChIKey

ZTCBOAIWPIKLEJ-DAMXAWHRSA-N

Smiles

CC(=O)O[C@H]1O[C@H](C[C@H]1[C@@H]2CC=C3[C@@]2(C)CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5C[C@@H](OC(=O)C)[C@@]34C)[C@@H]6OC6(C)C