Chemical Properties of Pregn-4-ene-3,20-dione,11beta,17alpha,21-trihydroxy-,21 acetate (CAS 61376-87-2)

Pregn-4-ene-3,20-dione,11beta,17alpha,21-trihydroxy-,21 acetate

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InChI
InChI=1S/C23H32O6/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/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3
InChI Key
ALEXXDVDDISNDU-UHFFFAOYSA-N
Formula
C23H32O6
SMILES
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
Molecular Weight1
404.50
CAS
61376-87-2
Sources

Physical Properties

Property Value Unit Source
Δf -453.06 kJ/mol Joback Calculated Property
Δfgas -1026.18 kJ/mol Joback Calculated Property
Δfus 34.59 kJ/mol Joback Calculated Property
Δvap 117.38 kJ/mol Joback Calculated Property
logPoct/wat 2.35 Crippen Calculated Property
Pc 1741.91 kPa Joback Calculated Property
Tboil 1147.14 K Joback Calculated Property
Tc 1404.43 K Joback Calculated Property
Tfus 787.34 K Joback Calculated Property
Vc 1.16 m3/kg-mol Joback Calculated Property

Temperature Dependent Properties

Property Value Unit Temperature (K) Source
Cp,gas 1308.14 J/mol×K 1147.14 Joback Calculated Property

Molecular Descriptors

Joback and Reid Groups
-O- (nonring) 1
-CH3 3
=CH- (ring) 1
-OH (alcohol) 2
=C< (ring) 1
-CH2- 1
>C< (ring) 3
>C=O (nonring) 2
>CH- (ring) 4
-CH2- (ring) 7
>C=O (ring) 1

Similar Compounds

Hydrocortisone Acetate. Hydrocortamate. 1,4-Pregnadiene-3,20-dione, 11beta,17alpha,21-trihydroxy-, acetate. 11Beta,17alpha-dihydroxy-2beta,21-diacetoxypregn-4-ene-3,20-dione. 11Beta,17alpha-dihydroxy-2alpha,21-diacetoxypregna-4-ene-3,20-dione. 11Beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione. Hydrocortisone. 2Alpha,11beta,17alpha,21-tetrahydroxypregn-4-ene-3,20-dione. Cortisone Acetate. 4-Pregnene-3,11,20-trione, 17alpha,21-dihydroxy-, 21-acetate. 6Alpha,11beta,17alpha,21-tetrahydroxypregn-4-ene-3,20-doine. 6Alpha,21-diacetoxy-11beta,17alpha-dihydroxypregn-4-ene-3,20-dione. Methylprednisolone. Prednisolone. 17Alpha,21dihydroxy progesterone.

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