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Fluticasone propionate Impurity 20

CAT: 0572-TRC-F601900-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F601900-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2408725-64-2
Hazard Statement
No Data Available
Smiles
O=C1C=CC2(C(=C1)C(F)CC3C4CC(C)C(O)(C(=O)OC5(C(=O)O)C(C)CC6C7CC(F)C8=CC(=O)C=CC8(C)C7(F)C(O)CC65C)C4(C)CC(O)C32F)C
Molecular Formula
C42H50F4O9
Molecular Weight
774.84

Chemical Information

Fluticasone propionate Impurity 20
CAS Number2408725-64-2
PubChem CID171381071
IUPAC Name17-(6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbonyl)oxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
Molecular FormulaC42H50F4O9
Molecular Weight774.8
XLogP4.6
Topological Polar Surface Area158
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Heavy Atom Count55
Formal Charge0
Complexity1930
SMILES
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)O)OC(=O)C5(C(CC6C5(CC(C7(C6CC(C8=CC(=O)C=CC87C)F)F)O)C)C)O)C)O)F)C)F
InChI
InChI=1S/C42H50F4O9/c1-19-11-23-25-15-29(43)27-13-21(47)7-9-35(27,3)39(25,45)31(49)17-37(23,5)41(19,54)34(53)55-42(33(51)52)20(2)12-24-26-16-30(44)28-14-22(48)8-10-36(28,4)40(26,46)32(50)18-38(24,42)6/h7-10,13-14,19-20,23-26,29-32,49-50,54H,11-12,15-18H2,1-6H3,(H,51,52)
InChIKey
OLBRLAOODAWOKM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Fluticasone propionate Impurity 20
CAS: 2408725-64-2
CID: 171381071
Formula: C42H50F4O9
MW: 774.8
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight774.8
XLogP34.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count13
Rotatable Bond Count4
Exact Mass774.33909582
Monoisotopic Mass774.33909582
Topological Polar Surface Area158 Ų
Heavy Atom Count55
Formal Charge0
Complexity1930
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count18
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes