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Desoximetasone Impurity 1

CAT: 1299-RM-D192401-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D192401-01Size:10 mg
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CAS Number
916347-23-4
Synonyms
2-hydroxy-1- ((4bS,5aS,6aS,7S,8R,9aS,9bS) -4-hydroxy-1,6a,8-trimethyl-5a,6,6a,7,8,9,9a,9b,10,11-decahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-7-yl) ethan-1-one
Molecular Formula
C22H28O4
Molecular Weight
356.46
Target Alternative Name
Desoximetasone
Product Name Synonym
2-hydroxy-1- ((4bS,5aS,6aS,7S,8R,9aS,9bS) -4-hydroxy-1,6a,8-trimethyl-5a,6,6a,7,8,9,9a,9b,10,11-decahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-7-yl) ethan-1-one

Chemical Information

2-hydroxy-1-[(1S,10S,11S,13R,14S,15S,17S)-3-hydroxy-6,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2,4,6-trien-14-yl]ethanone
CAS Number916347-23-4
PubChem CID169439827
IUPAC Name2-hydroxy-1-[(1S,10S,11S,13R,14S,15S,17S)-3-hydroxy-6,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2,4,6-trien-14-yl]ethanone
Molecular FormulaC22H28O4
Molecular Weight356.5
XLogP3.1
Topological Polar Surface Area70.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity619
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=C(C=CC(=C4[C@]35[C@@H](O5)C[C@@]2([C@H]1C(=O)CO)C)O)C
InChI
InChI=1S/C22H28O4/c1-11-4-7-16(24)20-13(11)5-6-14-15-8-12(2)19(17(25)10-23)21(15,3)9-18-22(14,20)26-18/h4,7,12,14-15,18-19,23-24H,5-6,8-10H2,1-3H3/t12-,14+,15+,18+,19-,21+,22-/m1/s1
InChIKey
RDRZUWZDDTXZAA-WEWANGQWSA-N
Chemical Structure
2D Structure
2D structure of 2-hydroxy-1-[(1S,10S,11S,13R,14S,15S,17S)-3-hydroxy-6,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2,4,6-trien-14-yl]ethanone
CAS: 916347-23-4
CID: 169439827
Formula: C22H28O4
MW: 356.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.5
XLogP33.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass356.19875937
Monoisotopic Mass356.19875937
Topological Polar Surface Area70.1 Ų
Heavy Atom Count26
Formal Charge0
Complexity619
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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