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Substance Name: 4beta-Hydroxywithanolide E
RN: 54334-04-2
InChIKey: UPBUGICUKQIKTJ-KABTZXSUSA-N

Molecular Formula

  • C28-H38-O8

Molecular Weight

  • 502.6
 
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Names and Synonyms

Results Name

  • 4beta-Hydroxywithanolide E

Synonyms

  • 4-beta-Hydroxywithanolide E
  • 4beta-Hydroxywithanolide E
  • 5,6-Epoxy-4,14,17,20,22-pentahydroxy-1-oxoergosta-2,24-dien-26-oic acid delta-lactone
  • NSC 212509
  • Withanolide E, 4-beta-hydroxy-

Systematic Name

  • Ergosta-2,24-dien-26-oic acid, 5,6-epoxy-4,14,17,20,22-pentahydroxy-1-oxo-, delta-lactone, (4-beta,5-beta,6-beta,17-alpha,22R)-

Registry Numbers

CAS Registry Number

  • 54334-04-2

System Generated Number

  • 0054334042

Structure Descriptors

InChI

1S/C28H38O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30,32-34H,8-13H2,1-5H3/t16-,17+,19-,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1

InChIKey

UPBUGICUKQIKTJ-KABTZXSUSA-N

Smiles

O1[C@@]23[C@H]1C[C@H]1[C@@]4([C@]([C@@]([C@]([C@@H]5OC(C(C)=C(C5)C)=O)(O)C)(O)CC4)(C)CC[C@H]1[C@@]3(C(=O)C=C[C@@H]2O)C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 31050ug/kg (31.05mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,