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Substance Name: Karenin
RN: 165171-15-3
InChIKey: AMRCFELIZUVBKY-APYUJPLLSA-N

Note

  • Isolated from the leaves of Nerium oleander.

Molecular Formula

  • C39-H54-O6

Molecular Weight

  • 618.85
 
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Names and Synonyms

Name of Substance

  • Karenin

Synonyms

  • (3beta,28(Z))-3-Hydroxy-28-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)urs-12-en-27-oic acid
  • 3-Hydroxy-28-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)urs-12-en-27-oic acid (3beta,28(Z))-
  • 3-Hydroxy-28-p-coumaroyloxyurs-12-en-27-oic acid

Systematic Name

  • Urs-12-en-27-oic acid, 3-hydroxy-28-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (3beta,28(Z))-

Registry Numbers

CAS Registry Number

  • 165171-15-3

System Generated Number

  • 0165171153

Structure Descriptors

InChI

1S/C39H54O6/c1-24-15-20-38(23-45-32(42)14-9-26-7-10-27(40)11-8-26)21-22-39(34(43)44)28(33(38)25(24)2)12-13-30-36(5)18-17-31(41)35(3,4)29(36)16-19-37(30,39)6/h7-12,14,24-25,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9-/t24-,25+,29+,30-,31+,33+,36+,37-,38-,39-/m1/s1

InChIKey

AMRCFELIZUVBKY-APYUJPLLSA-N

Smiles

C[C@H]1[C@@H](CC[C@@]2(COC(=O)\C=C/c3ccc(O)cc3)[C@@H]1C=1[C@@]([C@@]3([C@@H]([C@@]4([C@@H](CC3)C([C@H](CC4)O)(C)C)C)CC1)C)(C(=O)O)CC2)C