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Substance Name: Bruceajavanin B
RN: 161043-67-0
InChIKey: OTQGYKHVZJRPCB-XOTPFMGDSA-N

Note

  • Isolated from the stems of Brucea javanica.

Molecular Weight

  • 540.7362
 
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Names and Synonyms

Name of Substance

  • Bruceajavanin B

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 161043-67-0

System Generated Number

  • 0161043670

Structure Descriptors

InChI

1S/C33H48O6/c1-18(34)37-26-17-24-29(2,3)25(35)13-15-32(24,7)23-12-14-31(6)20(10-11-22(31)33(23,26)8)19-16-21(38-28(19)36-9)27-30(4,5)39-27/h11,13,15,19-21,23-24,26-28H,10,12,14,16-17H2,1-9H3/t19-,20-,21+,23+,24-,26+,27-,28+,31-,32+,33-/m0/s1

InChIKey

OTQGYKHVZJRPCB-XOTPFMGDSA-N

Smiles

CO[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