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Substance Name: Heptelidic acid
RN: 57710-57-3
InChIKey: JESMSCGUTIEROV-NOFREYILSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Natural Product

Molecular Formula

  • C15-H20-O5

Molecular Weight

  • 280.318
 
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Names and Synonyms

Name of Substance

  • Heptelidic acid

Synonyms

  • Avocettin
  • BRN 5091359
  • Heptelidic acid
  • Koningic acid

Systematic Names

  • Spiro(1H-2-benzoxepin-9,2'-oxirane)-4-carboxylic acid, 3,5a,6,7,8,9a-hexahydro-6-isopropyl-1-oxo-
  • Spiro(2-benzoxepin-9(3H),2'-oxirane)-4-carboxylic acid, 1,5a,6,7,8,9a-hexahydro-6-(1-methylethyl)-1-oxo-

Registry Numbers

CAS Registry Number

  • 57710-57-3

Other Registry Number

  • 84502-40-9

System Generated Number

  • 0057710573

Structure Descriptors

InChI

1S/C15H20O5/c1-8(2)10-3-4-15(7-20-15)12-11(10)5-9(13(16)17)6-19-14(12)18/h5,8,10-12H,3-4,6-7H2,1-2H3,(H,16,17)/t10?,11-,12-,15-/m1/s1

InChIKey

JESMSCGUTIEROV-NOFREYILSA-N

Smiles

O1C(=O)[C@@H]2[C@@]3(CC[C@@H]([C@H]2C=C(C(=O)O)C1)C(C)C)CO3

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 32mg/kg (32mg/kg)   Journal of Antibiotics. Vol. 33, Pg. 468, 1980.
mouse LD50 oral > 100mg/kg (100mg/kg)   Japanese Kokai Tokyo Koho Patents. Vol. #82-146793,