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Prednisolone Impurity

CAT: 1596-AR-P29472-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P29472-02Size:25 Units
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CAS Number
118864-88-3
Synonyms
(E) -2-hydroxy-2- ((8S,9S,10R,11S,13S,14S) -11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,13,15,16-octahydro-3H-cyclopenta[a]phenanthren-17 (6H,10H,14H) -ylidene) acetaldehyde
Molecular Formula
C21H26O4
Molecular Weight
342.43
API Name
Prednisolone

Chemical Information

Prednisolone-(E)-enolaldehyde
CAS Number118864-88-3
PubChem CID14261081
IUPAC Name(2E)-2-hydroxy-2-[(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ylidene]acetaldehyde
Molecular FormulaC21H26O4
Molecular Weight342.4
XLogP2.5
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity730
SMILES
C[C@]1\2C[C@@H]([C@H]3[C@H]([C@@H]1CC/C2=C(/C=O)\O)CCC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C21H26O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h7-9,11,14-15,17,19,24-25H,3-6,10H2,1-2H3/b18-16+/t14-,15-,17-,19+,20-,21-/m0/s1
InChIKey
CLFSGWWVUVITNE-GTILSLFGSA-N
Chemical Structure
2D Structure
2D structure of Prednisolone-(E)-enolaldehyde
CAS: 118864-88-3
CID: 14261081
Formula: C21H26O4
MW: 342.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.4
XLogP32.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass342.18310931
Monoisotopic Mass342.18310931
Topological Polar Surface Area74.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity730
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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