Chemical Properties of 17Alpha,21-dihydroxypregna-1,4-diene-3,20-dione (CAS 1807-14-3)

17Alpha,21-dihydroxypregna-1,4-diene-3,20-dione

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InChI
InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h5,8,11,15-17,22,25H,3-4,6-7,9-10,12H2,1-2H3
InChI Key
BVAYTJBBDODANA-UHFFFAOYSA-N
Formula
C21H28O4
SMILES
CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC2(O)C(=O)CO
Molecular Weight1
344.44
CAS
1807-14-3
Sources

Physical Properties

Property Value Unit Source
Δf -198.31 kJ/mol Joback Calculated Property
Δfgas -661.98 kJ/mol Joback Calculated Property
Δfus 26.77 kJ/mol Joback Calculated Property
Δvap 104.38 kJ/mol Joback Calculated Property
logPoct/wat 2.59 Crippen Calculated Property
Pc 2102.27 kPa Joback Calculated Property
Tboil 1028.92 K Joback Calculated Property
Tc 1267.89 K Joback Calculated Property
Tfus 697.64 K Joback Calculated Property
Vc 1.01 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1048.66 J/mol×K 1028.92 Joback Calculated Property

Molecular Descriptors

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

Similar Compounds

Prednisolone. Methylprednisolone. Prednisone. 17Alpha,21dihydroxy progesterone. 17«alpha»-Hydroxyprogesterone. 17«alpha»-Hydroxyprogesterone. 1,4-Pregnadiene-3,20-dione, 11beta,17alpha,21-trihydroxy-, acetate. 6Alpha-fluoro-17alpha-hydroxy-16alpha-methylpregna-1,4-diene-3,20-dione. Hydrocortisone. 11Beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione. Cortisone. Methandrostenolone. 17-epi-Methandienone. 14Alpha,21-dihydroxypregn-4-ene-3,20-dione. 2Alpha,11beta,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione.

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