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Record Information
Version2.0
Created at2022-09-05 14:36:52 UTC
Updated at2022-09-05 14:36:52 UTC
NP-MRD IDNP0215121
Secondary Accession NumbersNone
Natural Product Identification
Common Name26,37-dimethyl (1r,6r,9r,10e,15r,20r,21s,24e,25s,26s,37r)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1⁹,¹⁵.1²¹,²⁵.0¹,²⁰.0²,¹⁸.0⁴,¹⁶.0⁶,¹².0⁶,¹⁵.0²⁰,²⁷.0²⁸,³³]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate
Description26,37-Dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1⁹,¹⁵.1²¹,²⁵.0¹,²⁰.0²,¹⁸.0⁴,¹⁶.0⁶,¹².0⁶,¹⁵.0²⁰,²⁷.0²⁸,³³]Heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylate belongs to the class of organic compounds known as pleiocarpaman alkaloids. These are alkaloids with a structure that is based on the pleiocarpaman skeleton. These alkaloids arise from the cyclization of a corynantheine precursor via C-16 to N-1. Based on a literature review very few articles have been published on 26,37-dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1⁹,¹⁵.1²¹,²⁵.0¹,²⁰.0²,¹⁸.0⁴,¹⁶.0⁶,¹².0⁶,¹⁵.0²⁰,²⁷.0²⁸,³³]Heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylate.
Structure
Thumb
Synonyms
ValueSource
26,37-Dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1,.1,.0,.0,.0,.0,.0,.0,.0,]heptatriaconta-2(18),3,16,28,30,32-hexaene-26,37-dicarboxylic acidGenerator
Chemical FormulaC41H46N4O5
Average Mass674.8420 Da
Monoisotopic Mass674.34682 Da
IUPAC Name26,37-dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1^{9,15}.1^{21,25}.0^{1,20}.0^{2,18}.0^{4,16}.0^{6,12}.0^{6,15}.0^{20,27}.0^{28,33}]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate
Traditional Name26,37-dimethyl (1R,6R,9R,10E,15R,20R,21S,24E,25S,26S,37R)-10,24-diethylidene-5-methyl-19-oxa-5,12,22,27-tetraazaundecacyclo[20.11.2.1^{9,15}.1^{21,25}.0^{1,20}.0^{2,18}.0^{4,16}.0^{6,12}.0^{6,15}.0^{20,27}.0^{28,33}]heptatriaconta-2,4(16),17,28,30,32-hexaene-26,37-dicarboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)[C@@H]1[C@H]2C[C@@H]3N(CC[C@]45C6=CC=CC=C6N1[C@]34OC1=CC3=C(C=C51)N(C)[C@]14CC[C@@H]5[C@@H](C(=O)OC)[C@]31CCN4C\C5=C\C)C\C2=C\C
InChI Identifier
InChI=1S/C41H46N4O5/c1-6-23-21-43-16-14-38-27-10-8-9-11-30(27)45-35(37(47)49-5)26(23)18-33(43)41(38,45)50-32-20-28-31(19-29(32)38)42(3)40-13-12-25-24(7-2)22-44(40)17-15-39(28,40)34(25)36(46)48-4/h6-11,19-20,25-26,33-35H,12-18,21-22H2,1-5H3/b23-6-,24-7-/t25-,26-,33-,34-,35-,38+,39-,40-,41-/m0/s1
InChI KeyMZJVUGUEYOIDJD-BKMMNQBBSA-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 pleiocarpaman alkaloids. These are alkaloids with a structure that is based on the pleiocarpaman skeleton. These alkaloids arise from the cyclization of a corynantheine precursor via C-16 to N-1.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassPleiocarpaman alkaloids
Sub ClassNot Available
Direct ParentPleiocarpaman alkaloids
Alternative Parents
Substituents
  • Pleiocarpaman skeleton
  • Indolo[3,2-1de][1,5]naphthyridine
  • Pyridoindole
  • Alpha-amino acid ester
  • Carbazole
  • Beta-carboline
  • Pyrroloindole
  • Alpha-amino acid or derivatives
  • Quinolizidine
  • Naphthyridine
  • Diazanaphthalene
  • Coumaran
  • Indole
  • Piperidinecarboxylic acid
  • Indole or derivatives
  • Dialkylarylamine
  • Azepane
  • Aralkylamine
  • N-alkylpyrrolidine
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Piperidine
  • Methyl ester
  • Pyrrolidine
  • Pyrrole
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organoheterocyclic compound
  • Azacycle
  • Oxacycle
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • 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
logP5.74ChemAxon
pKa (Strongest Basic)7.01ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area74.79 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity202.87 m³·mol⁻¹ChemAxon
Polarizability75.3 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
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 Compound163186538
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]