Chemical Properties of Mestranol (CAS 72-33-3)

Mestranol

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InChI
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17?,18?,19?,20?,21-/m0/s1
InChI Key
IMSSROKUHAOUJS-ALAWOQLPSA-N
Formula
C21H26O2
SMILES
C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C
Molecular Weight1
310.43
CAS
72-33-3
Other Names
  • (+)-17«alpha»-Ethynyl-17«beta»-hydroxy-3-methoxy-1,3,5(10)-estratriene
  • (+)-17«alpha»-Ethynyl-17«beta»-hydroxy-3-methoxy-1,3,5(10)-oestratriene
  • (17-«alpha»)-3-METHOXY-19-NORPREGNA-1,3,5(10)-TRIEN-20-YN-17-OL
  • 17-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17«beta»-ol
  • 17-Ethynyl-3-methoxy-1,3,5(10)-oestratien-17«beta»-ol
  • 17-Ethynylestradiol 3-methyl ether
  • 17-Ethynyloestradiol 3-methyl ether
  • 17-«alpha»-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17-«beta»-ol
  • 17«alpha»-19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-
  • 17«alpha»-Ethinyl oestradiol 3-methyl ether
  • 17«alpha»-Ethinylestradiol 3-Methyl ether
  • 17«alpha»-Ethynyl-3-methoxy-17«beta»-hydroxy-«DELTA»1,3,5(10)-estratriene
  • 17«alpha»-Ethynyl-3-methoxy-17«beta»-hydroxy-«DELTA»1,3,5(10)-oestratriene
  • 17«alpha»-Ethynylestradiol 3-methyl ether
  • 17«alpha»-Ethynyloestradiol 3-methyl ether
  • 17«alpha»-Ethynyloestradiol methyl ether
  • 19-Nor-17«alpha»-pregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-
  • 19-Norpregna-1,3,5(10)-trien-20-yn-17-ol, 3-methoxy-, (17«alpha»)-
  • 3,17-«beta»-Dihydroxy-17-«alpha»-ethynyl-1,3,5(10)-estratriene-3-methyl ether
  • 3-Methoxy-17-ethynyloestradiol-17-«beta»
  • 3-Methoxy-17-«alpha»-19-norpregna-1,3,5(10)-trien-20-yn-17-ol
  • 3-Methoxy-17«alpha»-ethinyloestradiol
  • 3-Methoxy-17«alpha»-ethynyl-1,3,5(10)-estratrien-17«beta»-ol
  • 3-Methoxy-17«alpha»-ethynyl-1,3,5(10)-oestratrien-17«beta»-ol
  • 3-Methoxy-17«alpha»-ethynylestradiol
  • 3-Methoxy-17«alpha»-ethynyloestradiol
  • 3-Methoxy-19-nor-17«alpha»-pregna-1,3,5(10)-trien-20-yn-17-ol
  • 3-Methoxy-19-nor-17«alpha»-pregna-1,3,5(10)-trien-20-yn-17«beta»-ol
  • 3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol (mestranol)
  • 3-Methoxyethynylestradiol
  • 3-Methoxyethynyloestradiol
  • 3-Methylethynyloestradiol
  • 3-O-Methylethynylestradiol
  • Devocin
  • EE 3ME
  • Estra-1,3,5(10)-trien-17-«beta»-ol, 17-«alpha»-ethynyl-3-methoxy-
  • Estra-1,3,5(10)-trien-17«beta»-ol, 17-ethynyl-3-methoxy-
  • Ethinyloestradiol 3-methyl ether
  • Ethynylestradiol 3-methyl ether
  • Ethynylestradiol methyl ether
  • Ethynyloestradiol 3-methyl ether
  • Inostral
  • Menophase
  • Norquen
  • Ovastol
  • «delta»-MVE
Sources

Physical Properties

Property Value Unit Source
Δf 331.99 kJ/mol Joback Calculated Property
Δfgas -59.85 kJ/mol Joback Calculated Property
Δfus 31.41 kJ/mol Joback Calculated Property
Δvap 82.05 kJ/mol Joback Calculated Property
logPoct/wat 3.92 Crippen Calculated Property
Pc 1982.35 kPa Joback Calculated Property
Tboil 841.14 K Joback Calculated Property
Tc 1075.44 K Joback Calculated Property
Tfus 427.00 ± 1.00 K NIST
Vc 0.95 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 835.27 J/mol×K 841.14 Joback Calculated Property
ΔfusH 34.55 kJ/mol 424.1 NIST

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
=CH- (ring) 3
-OH (alcohol) 1
#C- 1
=C< (ring) 3
#CH 1
>C< (ring) 2
-CH3 2
>CH- (ring) 3
-CH2- (ring) 6

Similar Compounds

17.alpha.-ethynylestradiol, 3-formate. Ethinyl estradiol. 17.alpha.-ethynylestradiol, 3-acetate. 17Alpha-ethyl-3-methoxyestra-1,3,5(10)-trien-17beta-ol. 17.alpha.-ethynylestradiol, 3-propionate. 17.alpha.-ethynylestradiol, 3-butyrate. 1,3,5(10)-Oestratrien-17«alpha»-ol, 3-methoxy. (17«alpha»)-3-Methoxyestra-1,3,5(10)-trien-17-ol. Estra-1,3,5(10)-trien-17-ol, 3-methoxy-, (17«beta»)-. Estra-1,3,5(10)-triene, 3,17-dimethoxy-, (17.beta.)-. Estra-1,3,5(10)-triene-3,17-diol, 17-methyl-, (17.beta.)-. Estradiol. «alpha»-Estradiol. 17.beta.-Oestradiol, 3-methoxy, TMS. Estriol, trimethyl ether.

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