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Fluticasone Dimer Impurity

CAT: 1596-AR-F00993-05Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-F00993-05Size:10 Units
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CAS Number
192191-51-8
Synonyms
6?,11?,16?,17?) - (6'?,11'?,16'?,17'?) -6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-17- (1-oxopropoxy) -, S, S’-methylene ester, (9CI) androsta-1,4-diene-17-carbothioic acid
Molecular Formula
C49H60F4O10S2
Molecular Weight
949.12
API Name
Fluticasone

Chemical Information

Fluticasone Impurity 27
CAS Number192191-51-8
PubChem CID10629693
IUPAC Name[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-[[(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-carbonyl]sulfanylmethylsulfanylcarbonyl]-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
Molecular FormulaC49H60F4O10S2
Molecular Weight949.1
XLogP7.5
Topological Polar Surface Area212
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Heavy Atom Count65
Formal Charge0
Complexity2100
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)SCSC(=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)OC(=O)CC
InChI
InChI=1S/C49H60F4O10S2/c1-9-38(58)62-48(24(3)15-28-30-19-34(50)32-17-26(54)11-13-42(32,5)46(30,52)36(56)21-44(28,48)7)40(60)64-23-65-41(61)49(63-39(59)10-2)25(4)16-29-31-20-35(51)33-18-27(55)12-14-43(33,6)47(31,53)37(57)22-45(29,49)8/h11-14,17-18,24-25,28-31,34-37,56-57H,9-10,15-16,19-23H2,1-8H3/t24-,25-,28+,29+,30+,31+,34+,35+,36+,37+,42+,43+,44+,45+,46+,47+,48+,49+/m1/s1
InChIKey
SHINGXNBSKELDR-QQPJMILASA-N
Chemical Structure
2D Structure
2D structure of Fluticasone Impurity 27
CAS: 192191-51-8
CID: 10629693
Formula: C49H60F4O10S2
MW: 949.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight949.1
XLogP37.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count16
Rotatable Bond Count12
Exact Mass948.35640310
Monoisotopic Mass948.35640310
Topological Polar Surface Area212 Ų
Heavy Atom Count65
Formal Charge0
Complexity2100
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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