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Fluticasone Impurity 3

CAT: 1596-AR-F01877-04Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-F01877-04Size:250 Units
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CAS Number
80474-45-9
Synonyms
(6?,11ß,16?,17?) -6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17- (1-oxopropoxy) -androsta-1,4-diene-17-carbothioic Acid;6?,9?-Difluoro-11?-hydroxy-16?-methyl-3-oxo-17?- (propionyloxy) -androsta-1,4-diene-17?-carbothioic Acid
Molecular Formula
C24H30F2O5S
Molecular Weight
468.56
API Name
Fluticasone

Chemical Information

(6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic acid
CAS Number80474-45-9
PubChem CID10053741
IUPAC Name(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-17-propanoyloxy-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
Molecular FormulaC24H30F2O5S
Molecular Weight468.6
XLogP3.2
Topological Polar Surface Area81.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity949
SMILES
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)S
InChI
InChI=1S/C24H30F2O5S/c1-5-19(29)31-24(20(30)32)12(2)8-14-15-10-17(25)16-9-13(27)6-7-21(16,3)23(15,26)18(28)11-22(14,24)4/h6-7,9,12,14-15,17-18,28H,5,8,10-11H2,1-4H3,(H,30,32)/t12-,14+,15+,17+,18+,21+,22+,23+,24+/m1/s1
InChIKey
QGESYFOFLPJDJW-CQRCZTONSA-N
Chemical Structure
2D Structure
2D structure of (6alpha,11beta,16alpha,17alpha)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17-(1-oxopropoxy)androsta-1,4-diene-17-carbothioic acid
CAS: 80474-45-9
CID: 10053741
Formula: C24H30F2O5S
MW: 468.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight468.6
XLogP33.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass468.17820155
Monoisotopic Mass468.17820155
Topological Polar Surface Area81.7 Ų
Heavy Atom Count32
Formal Charge0
Complexity949
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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