Np mrd loader

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Record Information
Version1.0
Created at2023-10-31 05:03:07 UTC
Updated at2023-10-31 05:04:35 UTC
NP-MRD IDNP0332052
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,1′,3′,1″,3″,3′′′-quaternaphthalene-5,5′,5″,5′′′-tetramethoxy-4,4′,4″4′′′-tetraol
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Chemical FormulaC44H34O8
Average Mass690.7480 Da
Monoisotopic Mass690.22537 Da
IUPAC Name4-{1',4-dihydroxy-5,8'-dimethoxy-[1,2'-binaphthalen]-3-yl}-8,8'-dimethoxy-[2,2'-binaphthalene]-1,1'-diol
Traditional Name4-{1',4-dihydroxy-5,8'-dimethoxy-[1,2'-binaphthalen]-3-yl}-8,8'-dimethoxy-[2,2'-binaphthalene]-1,1'-diol
CAS Registry NumberNot Available
SMILES
COC1=CC=CC2=CC=C(C(O)=C12)C1=CC(=C(O)C2=C(OC)C=CC=C12)C1=CC(=C(O)C2=C1C=CC=C2OC)C1=C(O)C2=C(C=CC=C2OC)C=C1
InChI Identifier
InChI=1S/C44H34O8/c1-49-33-13-5-9-23-17-19-27(41(45)37(23)33)29-21-32(44(48)39-25(29)11-7-15-35(39)51-3)30-22-31(43(47)40-26(30)12-8-16-36(40)52-4)28-20-18-24-10-6-14-34(50-2)38(24)42(28)46/h5-22,45-48H,1-4H3
InChI KeyIFHYAGYNBPXPBX-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 201 MHz, CDCl3, experimental)Sanghee_shimNot AvailableNot Available2023-10-31View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, experimental)Sanghee_shimNot AvailableNot Available2023-10-31View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)Sanghee_shimNot AvailableNot Available2023-10-31View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)Sanghee_shimNot AvailableNot Available2023-10-31View Spectrum
HSQC NMR[1H, 13C] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)Sanghee_shimNot AvailableNot Available2023-10-31View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
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
logP9.03ChemAxon
pKa (Strongest Acidic)8.07ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area117.84 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity201.04 m³·mol⁻¹ChemAxon
Polarizability75.54 ųChemAxon
Number of Rings8ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General ReferencesNot Available