Taprostene sodium salt (CHEM020243)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:57:06 UTC
Update Date2016-11-09 01:16:09 UTC
Accession NumberCHEM020243
Identification
Common NameTaprostene sodium salt
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium 3-{[(2Z,3ar,4R,5R,6as)-4-[(1E,3S)-3-cyclohexyl-3-hydroxyprop-1-en-1-yl]-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-ylidene]methyl}benzoateGenerator
Chemical FormulaC24H30NaO5
Average Molecular Mass421.488 g/mol
Monoisotopic Mass421.199 g/mol
CAS Registry Number87440-45-7
IUPAC Namesodium 3-{[(2Z,3aR,4R,5R,6aS)-4-[(1E,3S)-3-cyclohexyl-3-hydroxyprop-1-en-1-yl]-5-hydroxy-hexahydro-2H-cyclopenta[b]furan-2-ylidene]methyl}benzoic acid
Traditional Namesodium 3-{[(2Z,3aR,4R,5R,6aS)-4-[(1E,3S)-3-cyclohexyl-3-hydroxyprop-1-en-1-yl]-5-hydroxy-hexahydrocyclopenta[b]furan-2-ylidene]methyl}benzoic acid
SMILES[Na+].[H]\C(=C(\[H])[C@@]1([H])[C@]([H])(O)C[C@]2([H])O\C(C[C@]12[H])=C(\[H])C1=CC(=CC=C1)C(O)=O)[C@@]([H])(O)C1CCCCC1
InChI IdentifierInChI=1S/C24H30O5.Na/c25-21(16-6-2-1-3-7-16)10-9-19-20-13-18(29-23(20)14-22(19)26)12-15-5-4-8-17(11-15)24(27)28;/h4-5,8-12,16,19-23,25-26H,1-3,6-7,13-14H2,(H,27,28);/q;+1/b10-9+,18-12-;/t19-,20-,21-,22-,23+;/m1./s1
InChI KeyKPQVOJYDUCZQEQ-REHYUDDHSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Cyclic alcohol
  • Tetrahydrofuran
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Oxacycle
  • Organic alkali metal salt
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Alcohol
  • Organic salt
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.022 g/LALOGPS
logP3.27ALOGPS
logP3.18ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)4ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity113.56 m³·mol⁻¹ChemAxon
Polarizability44.21 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0il9-0009200000-9613a743c4ee0cd5ca30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0hg9-0359000000-ff1b83760aa08117acb0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pbj-2943000000-223c2fc0da50b2ba7736Spectrum
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 IDNot Available
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 ID20838960
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available