Methylprednisolone succinate (CHEM016783)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:43:37 UTC
Update Date2016-11-09 01:15:28 UTC
Accession NumberCHEM016783
Identification
Common NameMethylprednisolone succinate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
a-MethapredKegg
Solu-medrolKegg
Sodium 4-{2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanoic acidGenerator
Sodium;4-[2-[(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-6,10,13-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acidGenerator
6 alpha-Methylprednisolone sodium hemisuccinateMeSH
Hemisuccinate, methylprednisoloneMeSH
Sodium hemisuccinate, methylprednisoloneMeSH
Urbason-solubleMeSH
Methylprednisolone hemisuccinateMeSH
Methylprednisolone hemisuccinate monosodium saltMeSH
Methylprednisolone sodium hemisuccinateMeSH
Methylprednisolone sodium succinateMeSH
Methylprednisolone succinateMeSH
SolumedrolMeSH
UrbasonSolubleMeSH
Succinate, methylprednisoloneMeSH
Sodium succinate, methylprednisoloneMeSH
Sodium 4-{2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanoic acidGenerator
Chemical FormulaC26H33NaO8
Average Molecular Mass496.532 g/mol
Monoisotopic Mass496.207 g/mol
CAS Registry Number2375-03-3
IUPAC Namesodium 4-{2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanoate
Traditional Namesodium 4-{2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanoate
SMILES[Na+].[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC([O-])=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])C[C@]([H])(C)C2=CC(=O)C=C[C@]12C
InChI IdentifierInChI=1S/C26H34O8.Na/c1-14-10-16-17-7-9-26(33,20(29)13-34-22(32)5-4-21(30)31)25(17,3)12-19(28)23(16)24(2)8-6-15(27)11-18(14)24;/h6,8,11,14,16-17,19,23,28,33H,4-5,7,9-10,12-13H2,1-3H3,(H,30,31);/q;+1/p-1/t14-,16-,17-,19-,23+,24-,25-,26-;/m0./s1
InChI KeyFQISKWAFAHGMGT-SGJOWKDISA-M
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
  • Hydroxysteroid
  • 17-hydroxysteroid
  • 11-hydroxysteroid
  • 11-beta-hydroxysteroid
  • Oxosteroid
  • Delta-1,4-steroid
  • Alpha-acyloxy ketone
  • Dicarboxylic acid or derivatives
  • Alpha-hydroxy ketone
  • Cyclic alcohol
  • Tertiary alcohol
  • Carboxylic acid ester
  • Carboxylic acid salt
  • Cyclic ketone
  • Ketone
  • Secondary alcohol
  • Organic alkali metal salt
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic salt
  • Organic sodium salt
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organic zwitterion
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
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 Solubility0.024 g/LALOGPS
logP2.53ALOGPS
logP1.83ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.66ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area141.03 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity133.92 m³·mol⁻¹ChemAxon
Polarizability49.63 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, Positivesplash10-0a4r-0116900000-c563a9ec741d27240c37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4s-4119700000-c6d9a623ae6e68469fd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-5094100000-770844706f6d0bed858eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0aos-4402900000-1a0d0f94168913936d19Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05mk-9514200000-84ca91d91f0fc88ae378Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05tb-9215000000-e25ba573f200e8275967Spectrum
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 IDDBSALT001158
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 ID16922
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available