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Betamethasone Impurity 66

CAT: 1299-RM-B201366-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B201366-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
114488-14-1
Synonyms
(4aS,4bS,5aS,6aS,7R,8S,9aS,9bS) -7-hydroxy-7- (2-hydroxyacetyl) -4a,6a,8-trimethyl-4,4a,5a,6,6a,7,8,9,9a,9b,10,11-dodecahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-2 (3H) -one
Molecular Formula
C22H30O5
Molecular Weight
374.48
Target Alternative Name
Betamethasone
Product Name Synonym
(4aS,4bS,5aS,6aS,7R,8S,9aS,9bS) -7-hydroxy-7- (2-hydroxyacetyl) -4a,6a,8-trimethyl-4,4a,5a,6,6a,7,8,9,9a,9b,10,11-dodecahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-2 (3H) -one

Chemical Information

9beta,11beta-Epoxy-17,21-dihydroxy-16beta-methyl-pregn-4-ene-3,20-dione
CAS Number114488-14-1
PubChem CID88360198
IUPAC Name(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
Molecular FormulaC22H30O5
Molecular Weight374.5
XLogP1.8
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity773
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)CO)O)C)C
InChI
InChI=1S/C22H30O5/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/h9,12,15-16,18,23,26H,4-8,10-11H2,1-3H3/t12-,15-,16-,18-,19-,20-,21-,22+/m0/s1
InChIKey
TUIYCBORCUOUBA-DEGNENOVSA-N
Chemical Structure
2D Structure
2D structure of 9beta,11beta-Epoxy-17,21-dihydroxy-16beta-methyl-pregn-4-ene-3,20-dione
CAS: 114488-14-1
CID: 88360198
Formula: C22H30O5
MW: 374.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.5
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass374.20932405
Monoisotopic Mass374.20932405
Topological Polar Surface Area87.1 Ų
Heavy Atom Count27
Formal Charge0
Complexity773
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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