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Record Information
Version1.0
Created at2021-06-21 00:30:18 UTC
Updated at2021-06-30 00:18:24 UTC
NP-MRD IDNP0042980
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-formamidopupukeanane
Provided ByJEOL DatabaseJEOL Logo
Description 2-formamidopupukeanane is found in Phyllidia coelestis. It was first documented in 2013 (Jaisamut, S., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC16H27NO
Average Mass249.3980 Da
Monoisotopic Mass249.20926 Da
IUPAC NameN-[(1R,2S,3R,5R,6S,7S)-1,3-dimethyl-5-(propan-2-yl)tricyclo[4.3.1.0^{3,7}]decan-2-yl]formamide
Traditional NameN-[(1R,2S,3R,5R,6S,7S)-5-isopropyl-1,3-dimethyltricyclo[4.3.1.0^{3,7}]decan-2-yl]formamide
CAS Registry NumberNot Available
SMILES
[H]N(C([H])=O)[C@]1([H])[C@]2(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H]
InChI Identifier
InChI=1S/C16H27NO/c1-10(2)11-8-16(4)13-5-6-15(3,7-12(11)13)14(16)17-9-18/h9-14H,5-8H2,1-4H3,(H,17,18)/t11-,12+,13+,14+,15-,16-/m1/s1
InChI KeyZMNALZIXBKIMDE-FOLNQXHWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Phyllidia coelestisJEOL database
    • Jaisamut, S., et al, J. Nat. Prod. 76, 2158 (2013)
Chemical Taxonomy
ClassificationNot classified
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
logP2.42ALOGPS
logP3.1ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)16.43ChemAxon
pKa (Strongest Basic)-0.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity72.82 m³·mol⁻¹ChemAxon
Polarizability29.49 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Jaisamut, S., et al. (2013). Jaisamut, S., et al, J. Nat. Prod. 76, 2158 (2013). J. Nat. Prod..