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Betamethasone Impurity 134

CAT: 1299-RM-B201534-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B201534-01Size:10 mg
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CAS Number
127034-59-7
Synonyms
(9R,10S,13S,14S,16S,17R) -9-fluoro-17-hydroxy-17- (2-hydroxyacetyl) -10,13,16-trimethyl-6,7,8,9,10,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one
Molecular Formula
C22H27FO4
Molecular Weight
374.45
Target Alternative Name
Betamethasone
Product Name Synonym
(9R,10S,13S,14S,16S,17R) -9-fluoro-17-hydroxy-17- (2-hydroxyacetyl) -10,13,16-trimethyl-6,7,8,9,10,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one

Chemical Information

11,12-Dehydroxy-Betamethasone
CAS Number127034-59-7
PubChem CID70603422
IUPAC Name(8S,9R,10S,13S,14S,16S,17R)-9-fluoro-17-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,14,15,16-hexahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC22H27FO4
Molecular Weight374.4
XLogP2.9
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity813
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3(C=C[C@@]2([C@]1(C(=O)CO)O)C)F)C
InChI
InChI=1S/C22H27FO4/c1-13-10-17-16-5-4-14-11-15(25)6-7-19(14,2)21(16,23)9-8-20(17,3)22(13,27)18(26)12-24/h6-9,11,13,16-17,24,27H,4-5,10,12H2,1-3H3/t13-,16-,17-,19-,20-,21+,22-/m0/s1
InChIKey
OETCKCTXJGBGQR-IVSIGIPOSA-N
Chemical Structure
2D Structure
2D structure of 11,12-Dehydroxy-Betamethasone
CAS: 127034-59-7
CID: 70603422
Formula: C22H27FO4
MW: 374.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass374.18933750
Monoisotopic Mass374.18933750
Topological Polar Surface Area74.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity813
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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