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Fluticasone dimer impurity

CAT: 0804-HY-141410-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-141410-02Size:1 mg
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Description
Fluticasone dimer impurity is a dimeric impurity of Fluticasone Propionate[1]. Fluticasone propionate is a corticosteroid with comparatively high receptor affinity and topical activity[2].
CAS Number
220589-37-7
UNSPSC
12352100
Hazard Statement
H302-H312-H315-H319-H332
Target
Drug Metabolite
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/fluticasone-dimer-impurity.html
Solubility
10 mM in DMSO
Smiles
O=C([C@@]1([C@@]2([C@@]([C@@]3([H])[C@]([C@H](C2)O)([C@@]4(C([C@H](C3)F)=CC(C=C4)=O)C)F)([H])C[C@H]1C)C)O)O[C@]5([C@@]6([C@@]([C@@]7([H])[C@]([C@H](C6)O)([C@@]8(C([C@H](C7)F)=CC(C=C8)=O)C)F)([H])C[C@H]5C)C)C(SCF)=O
Molecular Formula
C43H51F5O8S
Molecular Weight
822.92
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P501
References & Citations
[1]The synthetic method of fluticasone propionate impurity. CN110105419A.|[2]Jarvis B, et al. Inhaled fluticasone propionate: a review of its therapeutic efficacy at dosages < or = 500 microg/day in adults and adolescents with mild to moderate asthma. Drugs. 1999;57 (5) :769-803.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

6alpha,9-Difluoro-17-(((fluoromethyl)sulfanyl)carbonyl)-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl 6alpha,9-difluoro-11beta,17-dihydroxy-16alpha-methyl-3-oxoandrosta-1,4-diene-17beta-carboxylate
CAS Number220589-37-7
PubChem CID71316902
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylate
Molecular FormulaC43H51F5O8S
Molecular Weight822.9
XLogP5.9
Topological Polar Surface Area164
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Heavy Atom Count57
Formal Charge0
Complexity1970
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)O[C@@]5([C@@H](C[C@@H]6[C@@]5(C[C@@H]([C@]7([C@H]6C[C@@H](C8=CC(=O)C=C[C@@]87C)F)F)O)C)C)C(=O)SCF)O)C)O)F)C)F
InChI
InChI=1S/C43H51F5O8S/c1-20-11-24-26-15-30(45)28-13-22(49)7-9-36(28,3)40(26,47)32(51)17-38(24,5)42(20,55)34(53)56-43(35(54)57-19-44)21(2)12-25-27-16-31(46)29-14-23(50)8-10-37(29,4)41(27,48)33(52)18-39(25,43)6/h7-10,13-14,20-21,24-27,30-33,51-52,55H,11-12,15-19H2,1-6H3/t20-,21-,24+,25+,26+,27+,30+,31+,32+,33+,36+,37+,38+,39+,40+,41+,42+,43+/m1/s1
InChIKey
GTZKCEBOBPLPHH-AMISWYLQSA-N
Chemical Structure
2D Structure
2D structure of 6alpha,9-Difluoro-17-(((fluoromethyl)sulfanyl)carbonyl)-11beta-hydroxy-16alpha-methyl-3-oxoandrosta-1,4-dien-17alpha-yl 6alpha,9-difluoro-11beta,17-dihydroxy-16alpha-methyl-3-oxoandrosta-1,4-diene-17beta-carboxylate
CAS: 220589-37-7
CID: 71316902
Formula: C43H51F5O8S
MW: 822.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight822.9
XLogP35.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Exact Mass822.32248056
Monoisotopic Mass822.32248056
Topological Polar Surface Area164 Ų
Heavy Atom Count57
Formal Charge0
Complexity1970
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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