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Flumethasone Impurity 2

CAT: 1299-RM-F123802-02Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-F123802-02Size:25 mg
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CAS Number
60895-22-9
Synonyms
(6R,8S,9R,10S,11S,13S,14S,16R,17R) -6,9-difluoro-11,17-dihydroxy-17- (2-hydroxyacetyl) -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
C22H28F2O5
Molecular Weight
410.46
Target Alternative Name
Flumethasone
Product Name Synonym
(6R,8S,9R,10S,11S,13S,14S,16R,17R) -6,9-difluoro-11,17-dihydroxy-17- (2-hydroxyacetyl) -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

(6R,8S,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CAS Number60895-22-9
PubChem CID6454086
IUPAC Name(6R,8S,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC22H28F2O5
Molecular Weight410.5
XLogP1.9
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity839
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H](C4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)F
InChI
InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16-,17+,19+,20+,21?,22+/m1/s1
InChIKey
WXURHACBFYSXBI-CSDWIROKSA-N
Chemical Structure
2D Structure
2D structure of (6R,8S,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CAS: 60895-22-9
CID: 6454086
Formula: C22H28F2O5
MW: 410.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight410.5
XLogP31.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass410.19048031
Monoisotopic Mass410.19048031
Topological Polar Surface Area94.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity839
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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