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Betamethasone Impurity 39

CAT: 1299-RM-B201339-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B201339-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4735-65-3
Synonyms
2- ((8S,9R,10S,11S,13S,14S,16S,17R) -9-bromo-11,17-dihydroxy-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-oxoethyl acetate
Molecular Formula
C24H31BrO6
Molecular Weight
495.4
Target Alternative Name
Betamethasone
Product Name Synonym
2- ((8S,9R,10S,11S,13S,14S,16S,17R) -9-bromo-11,17-dihydroxy-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-oxoethyl acetate

Chemical Information

Betamethasone Impurity 39
CAS Number4735-65-3
PubChem CID97640119
IUPAC Name[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-bromo-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
Molecular FormulaC24H31BrO6
Molecular Weight495.4
XLogP3.2
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity910
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)Br)C
InChI
InChI=1S/C24H31BrO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1
InChIKey
PLVGDQKUTWULDB-QZIXMDIESA-N
Chemical Structure
2D Structure
2D structure of Betamethasone Impurity 39
CAS: 4735-65-3
CID: 97640119
Formula: C24H31BrO6
MW: 495.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.4
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass494.13040
Monoisotopic Mass494.13040
Topological Polar Surface Area101 Ų
Heavy Atom Count31
Formal Charge0
Complexity910
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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