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Record Information
Version2.0
Created at2022-09-09 23:52:57 UTC
Updated at2022-09-09 23:52:57 UTC
NP-MRD IDNP0292378
Secondary Accession NumbersNone
Natural Product Identification
Common Name11-[1-(2-hydroxy-6-methylbenzoyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17,19,21(29),23,25,27-tridecaene-4,24-dicarboxylic acid
Description11-[1-(2-Hydroxy-6-methylbenzoyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]Nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen. 11-[1-(2-Hydroxy-6-methylbenzoyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]Nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
Synonyms
ValueSource
11-[1-(2-Hydroxy-6-methylbenzoyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0,.0,.0,.0,.0,]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylateGenerator
Chemical FormulaC38H28N4O7
Average Mass652.6630 Da
Monoisotopic Mass652.19580 Da
IUPAC Name11-[1-(2-hydroxy-6-methylbenzoyloxy)ethyl]-16-methyl-1,6,13,22-tetraazaheptacyclo[15.11.1.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0²¹,²⁹.0²³,²⁸]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid
Traditional Nameesmeraldin B
CAS Registry NumberNot Available
SMILES
CC(OC(=O)C1=C(C)C=CC=C1O)C1=C2N=C3C(=NC2=CC=C1)C(=CC1=C3C(C)C2=C3N1C1=CC=CC(C(O)=O)=C1NC3=CC=C2)C(O)=O
InChI Identifier
InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)
InChI KeyUFEIYIBAKOKKBK-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triarylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three aryl groups bonded to the amino nitrogen.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentTriarylamines
Alternative Parents
Substituents
  • Tertiary aromatic amine
  • Phenazine
  • Benzoquinoline
  • Acridine
  • Quinoline-7-carboxylic acid
  • O-hydroxybenzoic acid ester
  • Aminoquinoline
  • Diazanaphthalene
  • Quinoxaline
  • Salicylic acid or derivatives
  • Benzoate ester
  • Benzoic acid or derivatives
  • Tricarboxylic acid or derivatives
  • M-cresol
  • Benzoyl
  • Toluene
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Pyrazine
  • Benzenoid
  • Vinylogous amide
  • Heteroaromatic compound
  • Vinylogous acid
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid ester
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP5.46ALOGPS
logP9.87ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)4.15ChemAxon
pKa (Strongest Basic)-0.69ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area162.18 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity179.56 m³·mol⁻¹ChemAxon
Polarizability68.07 ųChemAxon
Number of Rings8ChemAxon
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 IDC12310
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound443757
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]