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Difluprednate Impurity 6

CAT: 1299-RM-D093806-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D093806-01Size:10 mg
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CAS Number
167997-12-8
Synonyms
(6S,8S,9R,10S,11S,13S,14S,17S) -6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid
Molecular Formula
C20H24F2O4
Molecular Weight
366.4
Target Alternative Name
Difluprednate
Product Name Synonym
(6S,8S,9R,10S,11S,13S,14S,17S) -6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-17-carboxylic acid

Chemical Information

Difluprednate Impurity 6
CAS Number167997-12-8
PubChem CID22874618
IUPAC Name(6S,8S,9R,10S,11S,13S,14S,17S)-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylic acid
Molecular FormulaC20H24F2O4
Molecular Weight366.4
XLogP2.4
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity746
SMILES
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1CC[C@@H]2C(=O)O)C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O
InChI
InChI=1S/C20H24F2O4/c1-18-9-16(24)20(22)13(11(18)3-4-12(18)17(25)26)8-15(21)14-7-10(23)5-6-19(14,20)2/h5-7,11-13,15-16,24H,3-4,8-9H2,1-2H3,(H,25,26)/t11-,12+,13-,15-,16-,18-,19-,20-/m0/s1
InChIKey
LECQZWLBQWUNPR-ZMFGGXDQSA-N
Chemical Structure
2D Structure
2D structure of Difluprednate Impurity 6
CAS: 167997-12-8
CID: 22874618
Formula: C20H24F2O4
MW: 366.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.4
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass366.16426557
Monoisotopic Mass366.16426557
Topological Polar Surface Area74.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity746
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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