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Dexamethasone Impurity 55

CAT: 1299-RM-D241355-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D241355-02Size:25 mg
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CAS Number
1188271-71-7
Synonyms
2- ((8S,9R,10S,11S,13S,14S,16R,17S) -9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl) -2-oxoacetaldehyde/ (8S,9R,10S,11S,13S,14S,16R,17S) -17- (2,2-dihydroxyacetyl) -9-fluoro-11-hydroxy-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
Molecular Formula
C22H27FO4/C22H29FO5
Molecular Weight
374.45/392.47
Target Alternative Name
Dexamethasone
Product Name Synonym
2- ((8S,9R,10S,11S,13S,14S,16R,17S) -9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl) -2-oxoacetaldehyde/ (8S,9R,10S,11S,13S,14S,16R,17S) -17- (2,2-dihydroxyacetyl) -9-fluoro-11-hydroxy-10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

Chemical Information

21-Dehydro Desoxymetasone
CAS Number1188271-71-7
PubChem CID71315310
IUPAC Name2-[(8S,9R,10S,11S,13S,14S,16R,17S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
Molecular FormulaC22H27FO4
Molecular Weight374.4
XLogP2.7
Topological Polar Surface Area71.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity785
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)C=O)C)O)F)C
InChI
InChI=1S/C22H27FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,11-12,15-16,18-19,27H,4-5,8,10H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1
InChIKey
WTFBQEPBRAYYTL-IIEHVVJPSA-N
Chemical Structure
2D Structure
2D structure of 21-Dehydro Desoxymetasone
CAS: 1188271-71-7
CID: 71315310
Formula: C22H27FO4
MW: 374.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.4
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass374.18933750
Monoisotopic Mass374.18933750
Topological Polar Surface Area71.4 Ų
Heavy Atom Count27
Formal Charge0
Complexity785
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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