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Substance Name: Acnistin B
RN: 157998-91-9
InChIKey: PUUBDLMPBUSJAL-GPGMWLRRSA-N

Note

  • A withanolide; from Dunalia solanacea.

Molecular Formula

  • C29-H38-O4

Molecular Weight

  • 450.615
 
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Names and Synonyms

Results Name

  • Acnistin B

Synonym

  • Acnistin B

Systematic Names

  • 2-Oxabicyclo(3.2.1)octan-3-one, 7-((17beta)-17-hydroxy-1-oxoandrosta-2,4,6-trien-17-yl)-4,4,5-trimethyl-, (1R,5R,7S)-
  • Androsta-2,4,6-trien-1-one, 17-hydroxy-17-(4,4,5-trimethyl-3-oxo-2-oxabicyclo(3.2.1)oct-7-yl)-, (17beta,17(1R,5R,7S))-

Registry Numbers

CAS Registry Number

  • 157998-91-9

System Generated Number

  • 0157998919

Structure Descriptors

InChI

1S/C29H38O4/c1-25(2)24(31)33-22-16-26(25,3)15-21(22)29(32)14-12-19-18-10-9-17-7-6-8-23(30)28(17,5)20(18)11-13-27(19,29)4/h6-10,18-22,32H,11-16H2,1-5H3/t18?,19?,20?,21?,22-,26?,27+,28+,29+/m1/s1

InChIKey

PUUBDLMPBUSJAL-GPGMWLRRSA-N

Smiles

O1[C@@H]2[C@@H](C[C@@](C(C1=O)(C)C)(C2)C)[C@@]1(CC[C@@H]2[C@@H]3C=CC4=CC=CC([C@@]4([C@@H]3CC[C@@]12C)C)=O)O