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1,2-Dihydro Dexamethasone

CAT: 0572-TRC-D449010-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D449010-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
426-17-5
Synonyms
Dexamethasone Imp. C (EP); 9-Fluoro-11beta,17,21-trihydroxy-16alpha-methylpregn-4-ene-3,20-dione; Dexamethasone Impurity C
Hazard Statement
May damage fertility or the unborn child
Purity
>95% (HPLC)
Smiles
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
Molecular Formula
C22 H31 F O5
Molecular Weight
394.48
InChI
InChI=1S/C22H31FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h9,12,15-17,24,26,28H,4-8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
Additionnal Information
IUPAC name: (8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

9-Fluoro-11beta,17,21-trihydroxy-16alpha-methylpregn-4-ene-3,20-dione
CAS Number426-17-5
PubChem CID22792547
IUPAC Name(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC22H31FO5
Molecular Weight394.5
XLogP1.7
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity764
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C
InChI
InChI=1S/C22H31FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h9,12,15-17,24,26,28H,4-8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKey
YYZXYYHUGHQGHI-CXSFZGCWSA-N
Chemical Structure
2D Structure
2D structure of 9-Fluoro-11beta,17,21-trihydroxy-16alpha-methylpregn-4-ene-3,20-dione
CAS: 426-17-5
CID: 22792547
Formula: C22H31FO5
MW: 394.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.5
XLogP31.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass394.21555225
Monoisotopic Mass394.21555225
Topological Polar Surface Area94.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity764
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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