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Dexamethasone impurity 3

CAT: 0013-GTR19280561-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280561-01Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Dexamethasone impurity 3 is a byproduct found in Dexamethasone.
CAS Number
37927-01-8
Smiles
F[C@@]12[C@] ([C@]3 ([C@] (C) (C[C@@H]1O) [C@] (C (O) =O) (O) [C@H] (C) C3) [H]) (CCC=4[C@]2 (C) C=CC (=O) C4) [H]
Molecular Formula
C21H27FO5
Molecular Weight
378.44
Notes
For research use only.

Chemical Information

(11beta,16alpha,17alpha)-9-Fluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylic acid
CAS Number37927-01-8
PubChem CID12878399
IUPAC Name(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
Molecular FormulaC21H27FO5
Molecular Weight378.4
XLogP2
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count27
Formal Charge0
Complexity789
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@]1(C(=O)O)O)C)O)F)C
InChI
InChI=1S/C21H27FO5/c1-11-8-15-14-5-4-12-9-13(23)6-7-18(12,2)20(14,22)16(24)10-19(15,3)21(11,27)17(25)26/h6-7,9,11,14-16,24,27H,4-5,8,10H2,1-3H3,(H,25,26)/t11-,14+,15+,16+,18+,19+,20+,21+/m1/s1
InChIKey
PFAGPIFFRLDBRN-AFKBWYBQSA-N
Chemical Structure
2D Structure
2D structure of (11beta,16alpha,17alpha)-9-Fluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylic acid
CAS: 37927-01-8
CID: 12878399
Formula: C21H27FO5
MW: 378.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight378.4
XLogP32
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass378.18425212
Monoisotopic Mass378.18425212
Topological Polar Surface Area94.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity789
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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