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Halobetasol Propionate Impurity 2

CAT: 1299-RM-H120504-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-H120504-01Size:10 mg
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CAS Number
541502-98-1
Synonyms
2- ((6S,8S,9R,10S,11S,13S,14S,16S,17R) -6,9-difluoro-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 propionate
Molecular Formula
C25H32F2O6
Molecular Weight
466.52
Target Alternative Name
Halobetasol Propionate
Product Name Synonym
2- ((6S,8S,9R,10S,11S,13S,14S,16S,17R) -6,9-difluoro-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 propionate

Chemical Information

Diflorasone 21-propionate
CAS Number541502-98-1
PubChem CID169435042
IUPAC Name(8R,9S,13S,14S,17S)-2-bromo-16,16,17-trideuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC18H23BrO2
Molecular Weight354.3
XLogP4.7
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity414
SMILES
[2H][C@]1([C@]2(CC[C@H]3[C@H]([C@@H]2CC1([2H])[2H])CCC4=CC(=C(C=C34)Br)O)C)O
InChI
InChI=1S/C18H23BrO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1/i5D2,17D
InChIKey
SORISAYAZBCIQH-FVFZCYSOSA-N
Chemical Structure
2D Structure
2D structure of Diflorasone 21-propionate
CAS: 541502-98-1
CID: 169435042
Formula: C18H23BrO2
MW: 354.3
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight354.3
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass353.10697
Monoisotopic Mass353.10697
Topological Polar Surface Area40.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity414
Isotope Atom Count3
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes