Chemical Properties of 3.alpha.,21-dihydroxy-5.beta.-pregnane-11,20-dione (CAS 566-03-0)

3.alpha.,21-dihydroxy-5.beta.-pregnane-11,20-dione

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InChI
InChI=1S/C21H32O4/c1-20-8-7-14(22)9-12(20)3-5-15-16-6-4-13(10-18(24)25)21(16,2)11-17(23)19(15)20/h12-16,19,22H,3-11H2,1-2H3,(H,24,25)/t12-,13-,14-,15?,16?,19?,20+,21-/m0/s1
InChI Key
JJLCXWVYRSJIRB-LOJQVEHYSA-N
Formula
C21H32O4
SMILES
CC12CC(=O)C3C(CCC4CC(O)CCC43C)C1CCC2CC(=O)O
Molecular Weight1
348.48
CAS
566-03-0
Sources

Physical Properties

Property Value Unit Source
Δf -258.53 kJ/mol Joback Calculated Property
Δfgas -821.99 kJ/mol Joback Calculated Property
Δfus 33.16 kJ/mol Joback Calculated Property
Δvap 103.66 kJ/mol Joback Calculated Property
logPoct/wat 3.66 Crippen Calculated Property
Pc 1812.32 kPa Joback Calculated Property
Tboil 1016.04 K Joback Calculated Property
Tc 1249.28 K Joback Calculated Property
Tfus 651.22 K Joback Calculated Property
Vc 1.04 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1108.45 J/mol×K 1016.04 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-CH3 2
-OH (alcohol) 2
-CH2- 1
>C< (ring) 2
>C=O (nonring) 1
>CH- (ring) 6
-CH2- (ring) 8
>C=O (ring) 1

Similar Compounds

6-Ketocholestanol. Allopregnan-3«alpha»-ol-20-one. Pregnan-3«alpha»-ol-20-one. 3Beta-hydroxy-5beta-pregnan-20-one. 5«alpha»-Pregnane-3«beta»-ol-20-one. Methyl 5-.beta.-cholan-3-.alpha.-ol-7-one-24-oate. Methyl 5-«beta»-cholan-3-«alpha»-ol-12-one-24-oate. 24-Cholanoic acid, 3-hydroxy-12-oxo-, methyl ester. Androstane-11,17-dione, 3-hydroxy-, (3«alpha»,5«beta»)-. Androstane-11,17-dione, 3-hydroxy-, (3«alpha»,5«alpha»)-. Androsterone. Epiandrosterone. Androstan-17-one, 3-hydroxy-, (3«beta»,5«beta»)-. Androstan-17-one, 3-hydroxy-, (3«alpha»,5«beta»)-. 11Alpha-hydroxy-5alpha-pregnane-3,20-dione.

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