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Record Information
Version2.0
Created at2022-09-12 06:48:43 UTC
Updated at2022-09-12 06:48:43 UTC
NP-MRD IDNP0325785
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-ethyl-7-methyl-11-(4-methyl-5-oxooxolan-2-yl)-2,5-dioxa-12-azatetracyclo[10.4.1.0¹,³.0⁴,⁸]heptadecane-6,9,17-trione
Description3-Ethyl-7-methyl-11-(4-methyl-5-oxooxolan-2-yl)-2,5-dioxa-12-azatetracyclo[10.4.1.0¹,³.0⁴,⁸]Heptadecane-6,9,17-trione belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH. 3-ethyl-7-methyl-11-(4-methyl-5-oxooxolan-2-yl)-2,5-dioxa-12-azatetracyclo[10.4.1.0¹,³.0⁴,⁸]heptadecane-6,9,17-trione is found in Stemona mairei. Based on a literature review very few articles have been published on 3-ethyl-7-methyl-11-(4-methyl-5-oxooxolan-2-yl)-2,5-dioxa-12-azatetracyclo[10.4.1.0¹,³.0⁴,⁸]Heptadecane-6,9,17-trione.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC22H29NO7
Average Mass419.4740 Da
Monoisotopic Mass419.19440 Da
IUPAC Name3-ethyl-7-methyl-11-(4-methyl-5-oxooxolan-2-yl)-2,5-dioxa-12-azatetracyclo[10.4.1.0^{1,3}.0^{4,8}]heptadecane-6,9,17-trione
Traditional Name3-ethyl-7-methyl-11-(4-methyl-5-oxooxolan-2-yl)-2,5-dioxa-12-azatetracyclo[10.4.1.0^{1,3}.0^{4,8}]heptadecane-6,9,17-trione
CAS Registry NumberNot Available
SMILES
CCC12OC11CCCCN(C(CC(=O)C3C(C)C(=O)OC23)C2CC(C)C(=O)O2)C1=O
InChI Identifier
InChI=1S/C22H29NO7/c1-4-21-17-16(12(3)19(26)29-17)14(24)10-13(15-9-11(2)18(25)28-15)23-8-6-5-7-22(21,30-21)20(23)27/h11-13,15-17H,4-10H2,1-3H3
InChI KeyRVGOCRLKCOGJNM-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 Origin
Species NameSourceReference
Stemona maireiLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassCaprolactams
Direct ParentCaprolactams
Alternative Parents
Substituents
  • Caprolactam
  • Azepane
  • Dicarboxylic acid or derivatives
  • Gamma butyrolactone
  • Tertiary carboxylic acid amide
  • Tetrahydrofuran
  • Carboxamide group
  • Carboxylic acid ester
  • Ketone
  • Lactone
  • Ether
  • Oxirane
  • Dialkyl ether
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organonitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
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
logP1.94ChemAxon
pKa (Strongest Acidic)14.23ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area102.51 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity102.04 m³·mol⁻¹ChemAxon
Polarizability42.34 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 Compound163013226
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]