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Record Information
Version1.0
Created at2022-09-05 20:24:59 UTC
Updated at2022-09-05 20:24:59 UTC
NP-MRD IDNP0219433
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl (1s,4ar,4bs,8r,8as,9s,10ar)-7-{2-[2-(dimethylamino)ethoxy]-2-oxoethylidene}-9-hydroxy-1,4a,8-trimethyl-decahydro-2h-phenanthrene-1-carboxylate
DescriptionMethyl (1S,4aR,4bS,8R,8aS,9S,10aR)-7-{2-[2-(dimethylamino)ethoxy]-2-oxoethylidene}-9-hydroxy-1,4a,8-trimethyl-tetradecahydrophenanthrene-1-carboxylate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl (1s,4ar,4bs,8r,8as,9s,10ar)-7-{2-[2-(dimethylamino)ethoxy]-2-oxoethylidene}-9-hydroxy-1,4a,8-trimethyl-decahydro-2h-phenanthrene-1-carboxylate is found in Erythrophleum suaveolens. Based on a literature review very few articles have been published on methyl (1S,4aR,4bS,8R,8aS,9S,10aR)-7-{2-[2-(dimethylamino)ethoxy]-2-oxoethylidene}-9-hydroxy-1,4a,8-trimethyl-tetradecahydrophenanthrene-1-carboxylate.
Structure
Thumb
Synonyms
ValueSource
Methyl (1S,4ar,4BS,8R,8as,9S,10ar)-7-{2-[2-(dimethylamino)ethoxy]-2-oxoethylidene}-9-hydroxy-1,4a,8-trimethyl-tetradecahydrophenanthrene-1-carboxylic acidGenerator
Chemical FormulaC25H41NO5
Average Mass435.6050 Da
Monoisotopic Mass435.29847 Da
IUPAC Namemethyl (1S,4aR,4bS,8R,8aS,9S,10aR)-7-{2-[2-(dimethylamino)ethoxy]-2-oxoethylidene}-9-hydroxy-1,4a,8-trimethyl-tetradecahydrophenanthrene-1-carboxylate
Traditional Namemethyl (1S,4aR,4bS,8R,8aS,9S,10aR)-7-{2-[2-(dimethylamino)ethoxy]-2-oxoethylidene}-9-hydroxy-1,4a,8-trimethyl-decahydro-2H-phenanthrene-1-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CCC(=CC(=O)OCCN(C)C)[C@H](C)[C@@H]3[C@@H](O)C[C@@H]12
InChI Identifier
InChI=1S/C25H41NO5/c1-16-17(14-21(28)31-13-12-26(4)5)8-9-18-22(16)19(27)15-20-24(18,2)10-7-11-25(20,3)23(29)30-6/h14,16,18-20,22,27H,7-13,15H2,1-6H3/t16-,18-,19-,20+,22-,24+,25-/m0/s1
InChI KeyZYHLLGTZEZUWFJ-PTHFEIKMSA-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
Erythrophleum suaveolensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassDiterpenoids
Direct ParentDiterpenoids
Alternative Parents
Substituents
  • Cassane diterpenoid
  • Diterpenoid
  • Hydrophenanthrene
  • Phenanthrene
  • Dicarboxylic acid or derivatives
  • Cyclic alcohol
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary aliphatic amine
  • Secondary alcohol
  • Tertiary amine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Alcohol
  • Carbonyl group
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP3.63ChemAxon
pKa (Strongest Basic)8.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area76.07 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity121.16 m³·mol⁻¹ChemAxon
Polarizability50.37 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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 Compound24196368
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]