Record Information
Version1.0
Creation date2020-04-20 19:54:42 UTC
Update date2020-04-21 18:03:21 UTC
Primary IDFDB112362
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameFluticasone propionate
DescriptionFluticasone propionate, also known as flovent or cutivate, belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Fluticasone propionate is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP3.69ALOGPS
logP3.72ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)13.56ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity121.65 m³·mol⁻¹ChemAxon
Polarizability49.29 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC25H31F3O5S
IUPAC name(1R,2S,8S,10S,11S,13R,14R,15S,17S)-1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl propanoate
InChI IdentifierInChI=1S/C25H31F3O5S/c1-5-20(31)33-25(21(32)34-12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15+,16+,18+,19+,22+,23+,24+,25+/m1/s1
InChI KeyWMWTYOKRWGGJOA-CENSZEJFSA-N
Isomeric SMILES[H][C@@]12C[C@@H](C)[C@](OC(=O)CC)(C(=O)SCF)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C
Average Molecular Weight500.571
Monoisotopic Molecular Weight500.184429407
Classification
Description Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid esters
Direct ParentSteroid esters
Alternative Parents
Substituents
  • Steroid ester
  • Androgen-skeleton
  • Androstane-skeleton
  • 3-oxosteroid
  • Hydroxysteroid
  • 6-halo-steroid
  • 9-halo-steroid
  • Oxosteroid
  • 3-oxo-delta-1,4-steroid
  • 11-beta-hydroxysteroid
  • 11-hydroxysteroid
  • Halo-steroid
  • Delta-1,4-steroid
  • Cyclic alcohol
  • Halohydrin
  • Secondary alcohol
  • Ketone
  • Carboxylic acid ester
  • Thiocarboxylic acid ester
  • Fluorohydrin
  • Cyclic ketone
  • Carbothioic s-ester
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Thiocarboxylic acid or derivatives
  • Monocarboxylic acid or derivatives
  • Organosulfur compound
  • Alcohol
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Alkyl halide
  • Alkyl fluoride
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSFluticasone propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-005i-8973700000-7ae41b4f0c6c91175556Spectrum
Predicted GC-MSFluticasone propionate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-1003-4319060000-b20ab3b8b6ed86e8912cSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - , positivesplash10-03dl-0497100000-b64248896abdef386eaf2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0200-0790000000-4d8a865f47a79975f30a2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-0490000000-00982c202544f0c432e32021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-0200-0790000000-9312e39ae770e7245a532021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-004l-0392000000-35466d5bb70b1d6f16342021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-01ox-0197000000-044d3734659c98c68da22021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0025290000-848a15088230876c18182021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-004l-0392000000-01368c6428b545907e1c2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-004i-0490000000-0fd22d1ac4b72bdebc1f2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zgi-4001930000-a7b82244d5b24f9d82722017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6u-7092200000-aed6b52e614a380e20972017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0cdi-8096100000-9e0fc4111fc6116e0ea32017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01ox-9000100000-17674b637937da23d27e2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03kc-9000200000-0c5158a7b783716294852017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08i0-9003100000-9fa5be631de6c09946db2017-07-26View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uei-0009860000-3f8f57d106338053ebf92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08i9-1009800000-aee94ac4fa03a5892a8b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01pc-9447100000-e80928204b8b61c380562021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000400000-1b0cb5667fe2a113acc92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9001000000-ec0113eb53d740f47bfc2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-5ee0549770ddf526182a2021-09-25View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference