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Dexamethasone 9,11-epoxide

CAT: 0127-BUP11053-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP11053-01Size:50 mg
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CAS Number
24916-90-3
Purity
=98%
Smiles
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]33O[C@H]3C[C@]2(C)[C@@]1(O)C(=O)CO

Chemical Information

Dexamethasone 9,11-epoxide
CAS Number24916-90-3
PubChem CID11143226
IUPAC Name(1S,2S,10S,11S,13R,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
Molecular FormulaC22H28O5
Molecular Weight372.5
XLogP2
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity814
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CO)O)C)C
InChI
InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19+,20+,21+,22-/m1/s1
InChIKey
GBDXNHBVYAMODG-QDBZYVRYSA-N
Chemical Structure
2D Structure
2D structure of Dexamethasone 9,11-epoxide
CAS: 24916-90-3
CID: 11143226
Formula: C22H28O5
MW: 372.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.5
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass372.19367399
Monoisotopic Mass372.19367399
Topological Polar Surface Area87.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity814
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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