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Record Information
Version2.0
Created at2022-09-10 04:17:11 UTC
Updated at2022-09-10 04:17:11 UTC
NP-MRD IDNP0295354
Secondary Accession NumbersNone
Natural Product Identification
Common Name(8s,9s,18r)-6-methoxy-14-methyl-19-oxapentacyclo[14.2.1.0²,⁷.0⁹,¹⁸.0¹²,¹⁷]nonadeca-2(7),3,5,10,12,14,16-heptaene-8,9-diol
Description(8S,9S,18R)-6-methoxy-14-methyl-19-oxapentacyclo[14.2.1.0²,⁷.0⁹,¹⁸.0¹²,¹⁷]Nonadeca-2(7),3,5,10,12(17),13,15-heptaene-8,9-diol belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. Based on a literature review very few articles have been published on (8S,9S,18R)-6-methoxy-14-methyl-19-oxapentacyclo[14.2.1.0²,⁷.0⁹,¹⁸.0¹²,¹⁷]Nonadeca-2(7),3,5,10,12(17),13,15-heptaene-8,9-diol.
Structure
Thumb
SynonymsNot Available
Chemical FormulaC20H18O4
Average Mass322.3600 Da
Monoisotopic Mass322.12051 Da
IUPAC Name(8S,9S,18R)-6-methoxy-14-methyl-19-oxapentacyclo[14.2.1.0^{2,7}.0^{9,18}.0^{12,17}]nonadeca-2(7),3,5,10,12,14,16-heptaene-8,9-diol
Traditional Name(8S,9S,18R)-6-methoxy-14-methyl-19-oxapentacyclo[14.2.1.0^{2,7}.0^{9,18}.0^{12,17}]nonadeca-2(7),3,5,10,12,14,16-heptaene-8,9-diol
CAS Registry NumberNot Available
SMILES
COC1=CC=CC2=C1[C@H](O)[C@]1(O)C=CC3=CC(C)=CC4=C3[C@@H]1C2O4
InChI Identifier
InChI=1S/C20H18O4/c1-10-8-11-6-7-20(22)17-15(11)14(9-10)24-18(17)12-4-3-5-13(23-2)16(12)19(20)21/h3-9,17-19,21-22H,1-2H3/t17-,18?,19+,20+/m1/s1
InChI KeyDZZWPZQOEKAGKX-OFURLBHNSA-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 phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenanthrenes and derivatives
Sub ClassNot Available
Direct ParentPhenanthrenes and derivatives
Alternative Parents
Substituents
  • Phenanthrene
  • Naphthofuran
  • Tetralin
  • Naphthalene
  • Coumaran
  • Anisole
  • Alkyl aryl ether
  • Tertiary alcohol
  • Secondary alcohol
  • 1,2-diol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic 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
logP2.43ChemAxon
pKa (Strongest Acidic)12.59ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity90.87 m³·mol⁻¹ChemAxon
Polarizability33.75 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 Compound163187976
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]