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Basic Information
CAS No.: 13951-70-7
Name: 11a,16b,17,21-Tetrahydroxy-pregna-1,4-diene-3,20-dione
Molecular Structure:
Molecular Structure of 13951-70-7 (11a,16b,17,21-Tetrahydroxy-pregna-1,4-diene-3,20-dione)
Formula: C21H28O6
Molecular Weight: 376.45
Synonyms: Pregna-1,4-diene-3,20-dione,11b,16a,17,21-tetrahydroxy- (6CI,7CI,8CI);16a-Hydroxyprednisolone;16α-hydroxy-prednisonlone;Pregna-1,4-diene-3,20-dione,11,16,17,21-tetrahydroxy-, (11b,16a)-;
EINECS: 237-731-1
Density: 1.381 g/cm3
Melting Point: 235-238 °C
Boiling Point: 591.5 °C at 760 mmHg
Flash Point: 325.6 °C
Solubility: 815mg/L at 20℃
Appearance: white crystalline solid
PSA: 115.06000
LogP: 0.52840
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Chemistry

Molecule structure of 11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione (CAS NO.13951-70-7):

IUPAC Name: 11,16,17-Trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 
Molecular Weight: 376.44342 g/mol
Molecular Formula: C21H28O6 
Density: 1.381 g/cm3 
Melting Point: 235-238 °C
Boiling Point: 591.514 °C at 760 mmHg 
Flash Point: 325.57 °C
Index of Refraction: 1.63
Molar Refractivity: 96.993 cm3
Molar Volume: 272.625 cm3
Surface Tension: 67.641 dyne/cm 
Enthalpy of Vaporization: 101.263 kJ/mol
XLogP3: 1.2
H-Bond Donor: 4
H-Bond Acceptor: 6
Rotatable Bond Count: 2
Tautomer Count: 9
Exact Mass: 376.188589
MonoIsotopic Mass: 376.188589
Topological Polar Surface Area: 115
Heavy Atom Count: 27
Canonical SMILES: CC12CC(C3C(C1CC(C2(C(=O)CO)O)O)CCC4=CC(=O)C=CC34C)O
InChI: InChI=1S/C21H28O6/c1-19-6-5-12(23)7-11(19)3-4-13-14-8-16(25)21(27,17(26)10-22)20(14,2)9-15(24)18(13)19/h5-7,13-16,18,22,24-25,27H,3-4,
8-10H2,1-2H3
InChIKey: SEKYBDYVXDAYPY-UHFFFAOYSA-N
EINECS: 237-731-1
Product Categories: Pharmaceutical Raw Materials;Intermediates & Fine Chemicals;Metabolites;Pharmaceuticals;Steroids

Uses

 11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione (CAS NO.13951-70-7) is used as a metabolite of Budesonide and an antiinflammatory agent.

Specification

 11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione (CAS NO.13951-70-7) is also named as 16alpha-Hydroxyprednisolone ; Pregna-1,4-diene-3,20-dione,11b,16a,17,21-tetrahydroxy- (6CI,7CI,8CI) . 11beta,16alpha,17,21-Tetrahydroxypregna-1,4-diene-3,20-dione (CAS NO.13951-70-7) is white crystalline solid.