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Betamethasone Impurity 68

CAT: 1299-RM-B201368-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B201368-01Size:10 mg
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CAS Number
37413-99-3
Synonyms
(4aS,4bS,5aS,6aS,7R,8S,9aS,9bS) -7-acetyl-7-hydroxy-4a,6a,8-trimethyl-5a,6,6a,7,8,9,9a,9b,10,11-decahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-2 (4aH) -one
Molecular Formula
C22H28O4
Molecular Weight
356.46
Target Alternative Name
Betamethasone
Product Name Synonym
(4aS,4bS,5aS,6aS,7R,8S,9aS,9bS) -7-acetyl-7-hydroxy-4a,6a,8-trimethyl-5a,6,6a,7,8,9,9a,9b,10,11-decahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-2 (4aH) -one

Chemical Information

Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17-hydroxy-16-methyl-, (9beta,11beta,16beta)-
CAS Number37413-99-3
PubChem CID90471834
IUPAC Name(2S,10S,11S,14R,15S)-14-acetyl-14-hydroxy-2,13,15-trimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-5-one
Molecular FormulaC22H28O4
Molecular Weight356.5
XLogP2.1
Topological Polar Surface Area66.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity796
SMILES
CC1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C35C(O5)C[C@@]2([C@]1(C(=O)C)O)C)C
InChI
InChI=1S/C22H28O4/c1-12-9-17-16-6-5-14-10-15(24)7-8-19(14,3)22(16)18(26-22)11-20(17,4)21(12,25)13(2)23/h7-8,10,12,16-18,25H,5-6,9,11H2,1-4H3/t12?,16-,17-,18?,19-,20-,21-,22?/m0/s1
InChIKey
JGIRPEXTUMTWKF-CYDBDVOZSA-N
Chemical Structure
2D Structure
2D structure of Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17-hydroxy-16-methyl-, (9beta,11beta,16beta)-
CAS: 37413-99-3
CID: 90471834
Formula: C22H28O4
MW: 356.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.5
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass356.19875937
Monoisotopic Mass356.19875937
Topological Polar Surface Area66.9 Ų
Heavy Atom Count26
Formal Charge0
Complexity796
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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