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Betamethasone Impurity 18

CAT: 1299-RM-B201318-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B201318-01Size:10 mg
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CAS Number
52647-07-1
Synonyms
(E) -2- ((8S,9R,10S,11S,13S,14S,16S) -9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,13,15,16-octahydro-3H-cyclopenta[a]phenanthren-17 (6H,10H,14H) -ylidene) -2-hydroxyacetaldehyde
Molecular Formula
C22H27FO4
Molecular Weight
374.45
Target Alternative Name
Betamethasone
Product Name Synonym
(E) -2- ((8S,9R,10S,11S,13S,14S,16S) -9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,13,15,16-octahydro-3H-cyclopenta[a]phenanthren-17 (6H,10H,14H) -ylidene) -2-hydroxyacetaldehyde

Chemical Information

(2E)-2-[(8S,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde
CAS Number52647-07-1
PubChem CID3037498
IUPAC Name(2E)-2-[(8S,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde
Molecular FormulaC22H27FO4
Molecular Weight374.4
XLogP2.6
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count27
Formal Charge0
Complexity811
SMILES
C[C@H]\1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2(/C1=C(\C=O)/O)C)O)F)C
InChI
InChI=1S/C22H27FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,11-12,15-16,18,26-27H,4-5,8,10H2,1-3H3/b19-17+/t12-,15-,16-,18-,20-,21-,22?/m0/s1
InChIKey
TYYMPHSFTLTHRI-OHKLHEPBSA-N
Chemical Structure
2D Structure
2D structure of (2E)-2-[(8S,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-ylidene]-2-hydroxyacetaldehyde
CAS: 52647-07-1
CID: 3037498
Formula: C22H27FO4
MW: 374.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.4
XLogP32.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass374.18933750
Monoisotopic Mass374.18933750
Topological Polar Surface Area74.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity811
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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