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Substance Name: Alfadolone acetate
RN: 23930-37-2
UNII: 00TN4GS00S
InChIKey: QRJOQYLXZPQQMX-FWROMSNXSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H34-O5

Molecular Weight

  • 390.5166
 
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Names and Synonyms

Name of Substance

  • Alfadolone acetate
  • Alphadolone acetate

Synonyms

  • (3-alpha,5-alpha)-21-(Acetyloxy)-3-hydroxypregnane-11,20-dione
  • 5-alpha-Pregnane-11,20-dione, 3-alpha,21-dihydroxy-, 21-acetate
  • Alfadolone acetate
  • Alphadolone acetate
  • EINECS 245-942-5
  • UNII-00TN4GS00S

Systematic Names

  • 21-Acetoxy-3-alpha-hydroxy-5-alpha-pregnane-11,20-dione
  • 3alpha,21-Dihydroxy-5alpha-pregnane-11,20-dione 21-acetate
  • Pregnane-11,20-dione, 21-(acetyloxy)-3-hydroxy-, (3-alpha,5-alpha)-

Registry Numbers

CAS Registry Number

  • 23930-37-2

FDA UNII

  • 00TN4GS00S

System Generated Number

  • 0023930372

Structure Descriptors

InChI

1S/C23H34O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h14-18,21,25H,4-12H2,1-3H3/t14-,15+,16-,17-,18+,21+,22-,23-/m0/s1

InChIKey

QRJOQYLXZPQQMX-FWROMSNXSA-N

Smiles

C1([C@@H]2[C@@]3([C@@H](C[C@@H](O)CC3)CC[C@@H]2[C@@H]2[C@@](C1)([C@@H](CC2)C(COC(=O)C)=O)C)C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 intravenous > 30mg/kg (30mg/kg)   Proceedings of the European Society of Toxicology. Vol. 16, Pg. 208, 1975.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 176 deg C   EXP
log P (octanol-water) 2.670 (none)   EST
Atmospheric OH Rate Constant 4.46E-11 cm3/molecule-sec 25 EST

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