Prednisolone tebutate (CHEM016845)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:45:18 UTC
Update Date2016-11-09 01:15:28 UTC
Accession NumberCHEM016845
Identification
Common NamePrednisolone tebutate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Prednisolone butyl aceteteKegg
Hydeltra-tbaKegg
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-Dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3,3-dimethylbutanoic acidGenerator
PREDNISOLONE tebutic acidGenerator
Codelcortone-tbaMeSH
Prednisolone tertiary butyl acetateMeSH
11 beta,17 alpha,21-Trihydroxypregna-1,4-diene-3,20-dione 21-tert-butyl acetateMeSH
Prednisolone butylacetateMeSH
2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-Dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3,3-dimethylbutanoic acidGenerator
Chemical FormulaC27H38O6
Average Molecular Mass458.587 g/mol
Monoisotopic Mass458.267 g/mol
CAS Registry Number7681-14-3
IUPAC Name2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl 3,3-dimethylbutanoate
Traditional NameHydeltra-TBA
SMILES[H][C@@]12CC[C@](O)(C(=O)COC(=O)CC(C)(C)C)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
InChI IdentifierInChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
InChI KeyHUMXXHTVHHLNRO-KAJVQRHHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassPregnane steroids
Direct ParentGluco/mineralocorticoids, progestogins and derivatives
Alternative Parents
Substituents
  • Progestogin-skeleton
  • 20-oxosteroid
  • 3-oxo-delta-1,4-steroid
  • 3-oxosteroid
  • 17-hydroxysteroid
  • 11-hydroxysteroid
  • 11-beta-hydroxysteroid
  • Hydroxysteroid
  • Oxosteroid
  • Delta-1,4-steroid
  • Alpha-acyloxy ketone
  • Alpha-hydroxy ketone
  • Tertiary alcohol
  • Cyclic alcohol
  • Ketone
  • Cyclic ketone
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Alcohol
  • Organooxygen compound
  • Organic oxide
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0093 g/LALOGPS
logP3.28ALOGPS
logP3.45ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)12.61ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity125.9 m³·mol⁻¹ChemAxon
Polarizability50.66 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-2114900000-2890fed594543d6f496dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4m-9236300000-0afc494e5a32c351f353Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-3690000000-1789ead3af9b447093a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aos-8714900000-53fe9b22c987e1b71454Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-8935100000-2e86b5fa92aa4e4821c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kb-9222000000-3d246fecdee01b639441Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDBSALT000786
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID93055
Kegg Compound IDC08182
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available