Np mrd loader

Record Information
Version2.0
Created at2024-10-14 17:45:14 UTC
Updated at2024-10-14 20:00:45 UTC
NP-MRD IDNP0341884
Natural Product DOIhttps://doi.org/10.57994/3372
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-N-(3,5,6-tri-O-benzyl-beta-D-glucofuranosyl)-3-methyl-quinoxalin-2-one
Description Based on a literature review very few articles have been published on 1-N-(3,5,6-tri-O-benzyl-beta-D-glucofuranosyl)-3-methyl-quinoxalin-2-one.
Structure
Thumb
Synonyms
ValueSource
1-N-(3,5,6-Tri-O-benzyl-b-D-glucofuranosyl)-3-methyl-quinoxalin-2-oneGenerator
1-N-(3,5,6-Tri-O-benzyl-β-D-glucofuranosyl)-3-methyl-quinoxalin-2-oneGenerator
Chemical FormulaC33H30N2O6
Average Mass550.6110 Da
Monoisotopic Mass550.21039 Da
IUPAC Name1-[(2R,3R,4R)-5-[(1S)-1,2-diphenoxyethyl]-3-hydroxy-4-phenoxyoxolan-2-yl]-3-methyl-1,2-dihydroquinoxalin-2-one
Traditional Name1-[(2R,3R,4R)-5-[(1S)-1,2-diphenoxyethyl]-3-hydroxy-4-phenoxyoxolan-2-yl]-3-methylquinoxalin-2-one
CAS Registry NumberNot Available
SMILES
CC1=NC2=CC=CC=C2N([C@@H]2OC([C@H](COC3=CC=CC=C3)OC3=CC=CC=C3)[C@H](OC3=CC=CC=C3)[C@H]2O)C1=O
InChI Identifier
InChI=1S/C33H30N2O6/c1-22-32(37)35(27-20-12-11-19-26(27)34-22)33-29(36)31(40-25-17-9-4-10-18-25)30(41-33)28(39-24-15-7-3-8-16-24)21-38-23-13-5-2-6-14-23/h2-20,28-31,33,36H,21H2,1H3/t28-,29+,30?,31+,33+/m0/s1
InChI KeyKDOVKFALGRIIII-VAMUCWBRSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 300, CDCl3, simulated)malainine@gmail.comLaboratoire des Sciences de l’Ingénieur et le Management de l’Energie (LASIME), EST d’Agadir, Université Ibn Zohr, BP 33S, Agadir, MarocMalainine2024-10-14View Spectrum
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.68ChemAxon
pKa (Strongest Acidic)12.71ChemAxon
pKa (Strongest Basic)1.01ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.82 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity152.51 m³·mol⁻¹ChemAxon
Polarizability57.73 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available