Chemical Properties of 1,4-Pregnadiene-3,20-dione, 11beta,17alpha,21-trihydroxy-, acetate (CAS 52-21-1)

1,4-Pregnadiene-3,20-dione, 11beta,17alpha,21-trihydroxy-, acetate

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InChI
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23+/m1/s1
InChI Key
LRJOMUJRLNCICJ-RJNDBBCYSA-N
Formula
C23H30O6
SMILES
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C
Molecular Weight1
402.48
CAS
52-21-1
Other Names
  • (11«beta»)-21-(Acetyloxy)-11,17-dihydroxypregna-1,4-diene-3,20-dione
  • 1,4-Pregnadiene-3,20-dione, 11beta,17alpha,21-trihydroxy-, 21-acetate
  • 1,4-Pregnadiene-3,20-dione, 11beta,17alpha,21-trihydroxy-, acetate
  • 11«beta»,17«alpha»,21-Trihydroxypregna-1,4-diene-3,20-dione 21-acetate
  • Ak-Tate
  • Cormalone
  • Cortipred
  • Delcort-E
  • Deltilen
  • Durapred
  • Econopred
  • Hydroprednisone acetate
  • Inflanefran
  • Meticortelone acetate
  • Meticotelone acetate
  • NSC 10966
  • Nisolone
  • Pred Forte
  • Pred Forte TM
  • Pred Mild
  • Predalone 50
  • Prediacortine
  • Predicort
  • Prednelan-N
  • Prednidoren
  • Prednisolone 21-acetate
  • Predonine injection
  • Pregna-1,4-diene-3,20-dione, 11«beta»,17,21-trihydroxy-, 21-acetate
  • Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11«beta»)-
  • Prenema
  • Pricortin
  • Sterane
  • Supercortyl
Sources

Physical Properties

Property Value Unit Source
Δf -423.10 kJ/mol Joback Calculated Property
Δfgas -968.40 kJ/mol Joback Calculated Property
Δfus 35.81 kJ/mol Joback Calculated Property
Δvap 117.68 kJ/mol Joback Calculated Property
logPoct/wat 2.13 Crippen Calculated Property
Pc 1795.46 kPa Joback Calculated Property
Tboil 1146.30 K Joback Calculated Property
Tc 1403.40 K Joback Calculated Property
Tfus 788.10 K Joback Calculated Property
Vc 1.15 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1273.90 J/mol×K 1146.3 Joback Calculated Property
ΔfusH 38.67 kJ/mol 511.0 NIST
ΔfusH 42.30 kJ/mol 515.0 NIST

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
>C=O (ring) 1
=CH- (ring) 3
-OH (alcohol) 2
=C< (ring) 1
-CH2- 1
-CH3 3
>C< (ring) 3
>C=O (nonring) 2
>CH- (ring) 4
-CH2- (ring) 5

Similar Compounds

Hydrocortisone Acetate. Pregn-4-ene-3,20-dione,11beta,17alpha,21-trihydroxy-,21 acetate. Prednisolone. Methylprednisolone. Hydrocortamate. 11Beta,17alpha-dihydroxy-2alpha,21-diacetoxypregna-4-ene-3,20-dione. 11Beta,17alpha-dihydroxy-2beta,21-diacetoxypregn-4-ene-3,20-dione. 17Alpha,21-dihydroxypregna-1,4-diene-3,20-dione. 11Beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione. Hydrocortisone. Prednisolone, 9alpha-fluoro-16alpha-methyl-, acetate. 2Alpha,11beta,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione. 21-Acetoxy-11beta,17alpha,20alpha-trihydroxypregna-1,4-dien-3-one. Pregna-1,4-dien-3-one, 11beta,17alpha,20,21-tetrahydroxy-, 21-acetate. 6Alpha,21-diacetoxy-11beta,17alpha-dihydroxypregn-4-ene-3,20-dione.

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