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Substance Name: 11beta-Ethyl-17alpha-ethinylestradiol
RN: 39845-47-1
InChIKey: XDNAXLLZXDEEDC-UQNKQVHQSA-N

Classification Codes

  • Hormone
  • Tumor Data

Molecular Formula

  • C22-H28-O2

Molecular Weight

  • 324.461
 
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Names and Synonyms

Results Name

  • 11beta-Ethyl-17alpha-ethinylestradiol

Synonyms

  • 11-beta-Ethyl-17-alpha-ethinylestradiol
  • 11-beta-Ethyl-19-nor-17-alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol

Systematic Name

  • 19-Nor-17-alpha-pregna-1,3,5(10)-trien-20-yne-3,17-diol, 11-beta-ethyl-

Registry Numbers

CAS Registry Number

  • 39845-47-1

System Generated Number

  • 0039845471

Structure Descriptors

InChI

1S/C22H28O2/c1-4-14-13-21(3)19(10-11-22(21,24)5-2)18-8-6-15-12-16(23)7-9-17(15)20(14)18/h2,7,9,12,14,18-20,23-24H,4,6,8,10-11,13H2,1,3H3/t14-,18-,19-,20+,21-,22-/m0/s1

InChIKey

XDNAXLLZXDEEDC-UQNKQVHQSA-N

Smiles

c1c(cc2CC[C@@H]3[C@@H](c2c1)[C@H](C[C@@]1([C@H]3CC[C@@]1(O)C#C)C)CC)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 4.28 (none)   EXP
Water Solubility 24 mg/L 25 EST
Vapor Pressure 5.40E-10 mm Hg 25 EST
Henry's Law Constant 1.40E-11 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.29E-10 cm3/molecule-sec 25 EST

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