5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene (CHEM023980)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 21:24:27 UTC
Update Date2016-11-09 01:17:48 UTC
Accession NumberCHEM023980
Identification
Common Name5-Hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3-(Benzyloxy)-N-(1-{[1-(benzyloxy)-4-methyl-1-oxopentan-2-yl]-C-hydroxycarbonimidoyl}-2-phenylethyl)-2-{[(tert-butoxy)(hydroxy)methylidene]amino}propanimidateGenerator
Chemical FormulaC37H47N3O7
Average Molecular Mass645.785 g/mol
Monoisotopic Mass645.341 g/mol
CAS Registry Number145544-41-8
IUPAC Namebenzyl 2-{2-[3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}propanamido]-3-phenylpropanamido}-4-methylpentanoate
Traditional Namebenzyl 2-{2-[3-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]propanamido]-3-phenylpropanamido}-4-methylpentanoate
SMILESCC(C)CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1
InChI IdentifierInChI=1S/C37H47N3O7/c1-26(2)21-31(35(43)46-24-29-19-13-8-14-20-29)39-33(41)30(22-27-15-9-6-10-16-27)38-34(42)32(40-36(44)47-37(3,4)5)25-45-23-28-17-11-7-12-18-28/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,42)(H,39,41)(H,40,44)
InChI KeyQRTAICOFOHHOKD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentOligopeptides
Alternative Parents
Substituents
  • Alpha-oligopeptide
  • Phenylalanine or derivatives
  • Leucine or derivatives
  • Alpha-amino acid ester
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • N-substituted-alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amphetamine or derivatives
  • Benzyloxycarbonyl
  • Benzylether
  • Fatty acid ester
  • Monocyclic benzene moiety
  • Fatty acyl
  • Benzenoid
  • Fatty amide
  • Carbamic acid ester
  • Carbonic acid derivative
  • Carboxylic acid ester
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.00024 g/LALOGPS
logP4.66ALOGPS
logP5.94ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)11.89ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area132.06 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity178.55 m³·mol⁻¹ChemAxon
Polarizability69.92 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0096-5043092000-e3c86d7dfe04489236d1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00tf-9364030000-6b746cd4e97eb1e30df7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05vo-9231000000-e4749235769a1bf229fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-2210393000-08bab4281d5494fd8870Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9441772000-edfaca73d9d690cd9104Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9520000000-4f8ea030576ffc02899dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-6212393000-09b11f88c12ef73d8627Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-3123910000-44573bf82cd8a064b617Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9411100000-1afa3f9d23901823ebc9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0101988000-4c6a6e84e918be78cc42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01po-2000900000-2af3ea31bf79e12652e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0m29-6532900000-93237a2f66e3ccbd08a4Spectrum
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 IDHMDB0302013
FooDB IDFDB001746
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID339103
ChEBI IDNot Available
PubChem Compound ID382711
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available