Np mrd loader

Record Information
Version2.0
Created at2021-06-20 21:05:03 UTC
Updated at2021-06-30 00:11:08 UTC
NP-MRD IDNP0038376
Secondary Accession NumbersNone
Natural Product Identification
Common NameU 106305
Provided ByJEOL DatabaseJEOL Logo
Description U 106305 is found in Streptomyces sp. UC11136. U 106305 was first documented in 1995 (Kuo, M. S., et al.).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC28H41NO
Average Mass407.6420 Da
Monoisotopic Mass407.31881 Da
IUPAC Name(2E)-3-[(1S,2R)-2-[(1S,1'R,2S,2'R)-2'-[(1S,1'R,2S,2'S)-2'-[(E)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-[1,1'-bi(cyclopropane)]-2-yl]-[1,1'-bi(cyclopropane)]-2-yl]cyclopropyl]-N-(2-methylpropyl)prop-2-enamide
Traditional Name(2E)-3-[(1S,2R)-2-[(1S,1'R,2S,2'R)-2'-[(1S,1'R,2S,2'S)-2'-[(E)-2-[(1S,2S)-2-methylcyclopropyl]ethenyl]-[1,1'-bi(cyclopropane)]-2-yl]-[1,1'-bi(cyclopropane)]-2-yl]cyclopropyl]-N-(2-methylpropyl)prop-2-enamide
CAS Registry NumberNot Available
SMILES
[H]N(C(=O)C(\[H])=C(/[H])[C@]1([H])C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@]1([H])[C@]1([H])C([H])([H])[C@@]1([H])[C@@]1([H])C([H])([H])[C@]1([H])[C@]1([H])C([H])([H])[C@@]1([H])C(\[H])=C(/[H])[C@@]1([H])C([H])([H])[C@]1([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
InChI Identifier
InChI=1S/C28H41NO/c1-15(2)14-29-28(30)7-6-19-10-21(19)23-12-25(23)27-13-26(27)24-11-22(24)20-9-18(20)5-4-17-8-16(17)3/h4-7,15-27H,8-14H2,1-3H3,(H,29,30)/b5-4+,7-6+/t16-,17-,18+,19+,20+,21+,22+,23+,24-,25-,26-,27-/m0/s1
InChI KeySZYJBOHZBFNTMP-LABIILOWSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
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, 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, 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, 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
Streptomyces sp. UC11136Bacteria
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
logP4.25ALOGPS
logP5.44ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)16.11ChemAxon
pKa (Strongest Basic)-0.033ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity125.12 m³·mol⁻¹ChemAxon
Polarizability50.25 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Kuo, M. S., et al. (1995). Kuo, M. S., et al, J. Am. Chem. Soc. 117, 10629(1995). J. Am. Chem. Soc..