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Substance Name: Acetoxolone
RN: 6277-14-1
UNII: CWW961Q19K
InChIKey: FTQDJVZNPJRVPG-XWEVEMRCSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C32-H48-O5

Molecular Weight

  • 512.726
 
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Names and Synonyms

Name of Substance

  • Acetoxolone
  • Acetylglycyrrhetinic acid

Synonyms

  • (3-beta,20-beta)-3-(Acetyloxy)-11-oxo-olean-12-en-29-oic acid
  • 3-Acetyl-18-beta-glycyrrhetinic acid
  • Acetylglycyrrhetic acid
  • Acetylglycyrrhetinic acid
  • EINECS 228-475-1
  • Glycyrrhetic acid acetate
  • Glycyrrhetinic acid acetate
  • Glycyrrhetinyl acetate
  • NSC 35349
  • UNII-CWW961Q19K

Systematic Names

  • (3beta,20beta)-3-Acetoxy-11-oxoolean-12-en-29-oic acid
  • Olean-12-en-29-oic acid, 3-(acetyloxy)-11-oxo-, (3-beta,20-beta)-
  • Olean-12-en-30-oic acid, 3-beta-hydroxy-11-oxo-, acetate (7CI,8CI)

Registry Numbers

CAS Registry Number

  • 6277-14-1

FDA UNII

  • CWW961Q19K

Related Registry Number

  • 29728-34-5 (aluminum salt)

System Generated Number

  • 0006277141

Structure Descriptors

InChI

1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1

InChIKey

FTQDJVZNPJRVPG-XWEVEMRCSA-N

Smiles

C12=CC([C@H]3[C@@](CC[C@@H]4[C@@]3(CC[C@@H](OC(=O)C)C4(C)C)C)(C)[C@@]2(CC[C@@]2([C@H]1C[C@](C(=O)O)(C)CC2)C)C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal > 3300mg/kg (3300mg/kg)   United States Patent Document. Vol. #3764618,
rat LD50 oral > 3300mg/kg (3300mg/kg)   United States Patent Document. Vol. #3764618,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 323 deg C   EXP
log P (octanol-water) 7.900 (none)   EST
Atmospheric OH Rate Constant 1.06E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.