NP-MRD: Showing NP-Card for n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid (NP0191752)

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Record Information

Version

2.0

Created at

2022-09-04 08:48:46 UTC

Updated at

2022-09-04 08:48:46 UTC

NP-MRD ID

NP0191752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid

Description

Aplysamine 5 belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid is found in Pseudoceratina purpurea. Based on a literature review very few articles have been published on Aplysamine 5.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042210482D          

 47 48  0  0  0  0            999 V2000
   -9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 38 89  1  0
 38 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 44 98  1  0
 45 99  1  0
M  END


  Mrv1652309042210482D          

 47 48  0  0  0  0            999 V2000
   -9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 16 44  1  0  0  0  0
  6 45  1  0  0  0  0
 45 46  2  0  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C\C(=N\O)C(O)=NCCC2=CC(Br)=C(OCCCN=C(O)CCCCCCCCCCCC(C)C)C(Br)=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C36H52Br3N3O5/c1-26(2)14-11-9-7-5-4-6-8-10-12-15-34(43)40-19-13-21-47-35-30(38)23-28(24-31(35)39)18-20-41-36(44)32(42-45)25-27-16-17-33(46-3)29(37)22-27/h16-17,22-24,26,45H,4-15,18-21,25H2,1-3H3,(H,40,43)(H,41,44)/b42-32-

> <INCHI_KEY>
KDEFUZWYYGONOY-LNVYXVJNSA-N

> <FORMULA>
C36H52Br3N3O5

> <MOLECULAR_WEIGHT>
846.54

> <EXACT_MASS>
843.145711

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
83.3139986836946

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[2,6-dibromo-4-(2-{[(2Z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid

> <JCHEM_LOGP>
10.008499050069682

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8233162813741464

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.334865630815858

> <JCHEM_PKA_STRONGEST_BASIC>
5.710983865134284

> <JCHEM_POLAR_SURFACE_AREA>
116.23

> <JCHEM_REFRACTIVITY>
201.5035

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[2,6-dibromo-4-(2-{[(2Z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.338   0.770   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -17.338   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -16.004   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670   5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0     -13.337   7.700   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0     -13.337   9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -10.669   9.240   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -9.336   6.930   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0      -5.335  13.860   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667  12.320   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       2.667  12.320   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.001  10.010   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672  12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339  12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005  10.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   43 Br   UNK     0      -2.667   9.240   0.000  0.00  0.00          Br+0
HETATM   44  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.337   3.080   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.670   2.310   0.000  0.00  0.00           C+0
HETATM   47 Br   UNK     0     -14.670   0.770   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   44                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   20   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   16                                                       
CONECT   45    6   46                                                       
CONECT   46   45    3   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂Br₃N₃O₅

Average Mass

846.5400 Da

Monoisotopic Mass

843.14571 Da

IUPAC Name

N-{3-[2,6-dibromo-4-(2-{[(2Z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid

Traditional Name

N-{3-[2,6-dibromo-4-(2-{[(2Z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C\C(=N\O)C(O)=NCCC2=CC(Br)=C(OCCCN=C(O)CCCCCCCCCCCC(C)C)C(Br)=C2)C=C1Br

InChI Identifier

InChI=1S/C36H52Br3N3O5/c1-26(2)14-11-9-7-5-4-6-8-10-12-15-34(43)40-19-13-21-47-35-30(38)23-28(24-31(35)39)18-20-41-36(44)32(42-45)25-27-16-17-33(46-3)29(37)22-27/h16-17,22-24,26,45H,4-15,18-21,25H2,1-3H3,(H,40,43)(H,41,44)/b42-32-

InChI Key

KDEFUZWYYGONOY-LNVYXVJNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pseudoceratina purpurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Halobenzene
Bromobenzene
Aryl bromide
Aryl halide
Fatty acyl
Fatty amide
N-acyl-amine
Monocyclic benzene moiety
Ketoxime
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Oxime
Ether
Organic nitrogen compound
Organohalogen compound
Organobromide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	10.01	ChemAxon
pKa (Strongest Acidic)	1.33	ChemAxon
pKa (Strongest Basic)	5.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	116.23 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	201.5 m³·mol⁻¹	ChemAxon
Polarizability	83.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101222075

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid (NP0191752)

MOL for NP0191752 (n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid)

3D MOL for NP0191752 (n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid)

3D SDF for NP0191752 (n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid)

3D-SDF for NP0191752 (n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid)

PDB for NP0191752 (n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid)

3D PDB for NP0191752 (n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid)

SMILES for NP0191752 (n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid)

INCHI for NP0191752 (n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid)

Structure for NP0191752 (n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid)

3D Structure for NP0191752 (n-{3-[2,6-dibromo-4-(2-{[(2z)-3-(3-bromo-4-methoxyphenyl)-1-hydroxy-2-(hydroxyimino)propylidene]amino}ethyl)phenoxy]propyl}-13-methyltetradecanimidic acid)