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Prednisone Sulfate Sodium

CAT: 1596-AR-P02712-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P02712-01Size:10 Units
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CAS Number
113092-08-3
Synonyms
17,21-Dihydroxypregna-1,4-diene-3,11,20-trione 21- (Hydrogen Sulfate) Sodium Salt; Prednisone 21-Sulfate Ester Sodium Salt
Molecular Formula
C21H25O8S Na
Molecular Weight
437.49 22.99
API Name
Prednisone

Chemical Information

Prednisone 21-Sulfate Ester Sodium Salt
CAS Number113092-08-3
PubChem CID169445826
IUPAC Namesodium [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] sulfate
Molecular FormulaC21H25NaO8S
Molecular Weight460.5
Topological Polar Surface Area146
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity995
SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COS(=O)(=O)[O-])O)CCC4=CC(=O)C=C[C@]34C.[Na+]
InChI
InChI=1S/C21H26O8S.Na/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;/h5,7,9,14-15,18,25H,3-4,6,8,10-11H2,1-2H3,(H,26,27,28);/q;+1/p-1/t14-,15-,18+,19-,20-,21-;/m0./s1
InChIKey
ZMVGUXHVPPAVPS-HNGAPHHWSA-M
Chemical Structure
2D Structure
2D structure of Prednisone 21-Sulfate Ester Sodium Salt
CAS: 113092-08-3
CID: 169445826
Formula: C21H25NaO8S
MW: 460.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight460.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass460.11678321
Monoisotopic Mass460.11678321
Topological Polar Surface Area146 Ų
Heavy Atom Count31
Formal Charge0
Complexity995
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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