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Fluticasone propionate Impurity 33

CAT: 0572-TRC-F602030-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F602030-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
80474-13-1
Synonyms
Androsta-1,4-diene-17-carbothioic acid, 9-fluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)-, S-(fluoromethyl) ester, (11β,16α,17α)- (9CI); CCI 18734
Hazard Statement
No Data Available
Smiles
CCC(=O)O[C@@]1([C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)SCF
Molecular Formula
C25 H32 F2 O5 S
Molecular Weight
482.58
InChI
InChI=1S/C25H32F2O5S/c1-5-20(30)32-25(21(31)33-13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17+,18+,19+,22+,23+,24+,25+/m1/s1
Additionnal Information
IUPAC name: [(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate

Chemical Information

Fluticasone propionate Impurity 33
CAS Number80474-13-1
PubChem CID11754999
IUPAC Name[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
Molecular FormulaC25H32F2O5S
Molecular Weight482.6
XLogP4.2
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity949
SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)SCF
InChI
InChI=1S/C25H32F2O5S/c1-5-20(30)32-25(21(31)33-13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17+,18+,19+,22+,23+,24+,25+/m1/s1
InChIKey
DSKGYSMMKZGPDP-OCUNRLNVSA-N
Chemical Structure
2D Structure
2D structure of Fluticasone propionate Impurity 33
CAS: 80474-13-1
CID: 11754999
Formula: C25H32F2O5S
MW: 482.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight482.6
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass482.19385161
Monoisotopic Mass482.19385161
Topological Polar Surface Area106 Ų
Heavy Atom Count33
Formal Charge0
Complexity949
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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