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Betamethasone Impurity 26

CAT: 1299-RM-B201326-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B201326-01Size:10 mg
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CAS Number
1155886-49-9
Synonyms
2- ((8S,9R,10S,11S,13S,14S,16S) -9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl) -2-hydroxyacetic acid
Molecular Formula
C22H29FO5
Molecular Weight
392.46
Target Alternative Name
Betamethasone
Product Name Synonym
2- ((8S,9R,10S,11S,13S,14S,16S) -9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl) -2-hydroxyacetic acid

Chemical Information

2-((8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-hydroxyacetic acid
CAS Number1155886-49-9
PubChem CID177834443
IUPAC Name2-[(8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyacetic acid
Molecular FormulaC22H29FO5
Molecular Weight392.5
XLogP2.5
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity790
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2(C1C(C(=O)O)O)C)O)F)C
InChI
InChI=1S/C22H29FO5/c1-11-8-15-14-5-4-12-9-13(24)6-7-21(12,3)22(14,23)16(25)10-20(15,2)17(11)18(26)19(27)28/h6-7,9,11,14-18,25-26H,4-5,8,10H2,1-3H3,(H,27,28)/t11-,14-,15-,16-,17?,18?,20-,21-,22-/m0/s1
InChIKey
ZYKVIEIIBMZQOC-WCABBQFRSA-N
Chemical Structure
2D Structure
2D structure of 2-((8S,9R,10S,11S,13S,14S,16S)-9-fluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-hydroxyacetic acid
CAS: 1155886-49-9
CID: 177834443
Formula: C22H29FO5
MW: 392.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight392.5
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass392.19990218
Monoisotopic Mass392.19990218
Topological Polar Surface Area94.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity790
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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