NP-MRD: Showing NP-Card for 6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one (NP0257641)

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Record Information

Version

2.0

Created at

2022-09-07 22:49:21 UTC

Updated at

2022-09-07 22:49:21 UTC

NP-MRD ID

NP0257641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

Description

6-Benzyl-3-(butan-2-yl)-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on 6-benzyl-3-(butan-2-yl)-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082200492D          

 52 53  0  0  0  0            999 V2000
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  8 52  1  0  0  0  0
M  END

     RDKit          3D

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 39100  1  0
 40101  1  0
 41102  1  0
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 48109  1  0
 48110  1  0
 49111  1  0
 49112  1  0
 49113  1  0
M  END


  Mrv1652309082200492D          

 52 53  0  0  0  0            999 V2000
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   -3.6345    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8947    1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0742    1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    3.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901    1.9804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173    1.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    0.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9354   -1.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6990   -1.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8103   -2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1580   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3944   -2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    0.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.7381    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  4  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  4  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 45 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
  8 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1CC(O)=NC(CC(C)C)C(O)=NC(CO)C(O)=NC(C(C)O)C(O)=NC(CC2=CC=CC=C2)C(O)=NC(C(C)CC)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C38H61N5O9/c1-7-9-10-11-15-18-27-21-31(46)39-28(19-23(3)4)34(47)41-30(22-44)36(49)43-33(25(6)45)37(50)40-29(20-26-16-13-12-14-17-26)35(48)42-32(24(5)8-2)38(51)52-27/h12-14,16-17,23-25,27-30,32-33,44-45H,7-11,15,18-22H2,1-6H3,(H,39,46)(H,40,50)(H,41,47)(H,42,48)(H,43,49)

> <INCHI_KEY>
JJJUZZODDZXKCZ-UHFFFAOYSA-N

> <FORMULA>
C38H61N5O9

> <MOLECULAR_WEIGHT>
731.932

> <EXACT_MASS>
731.446928564

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.68622409334225

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-benzyl-3-(butan-2-yl)-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_LOGP>
6.501600508401367

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.441102710715289

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9508711549504967

> <JCHEM_PKA_STRONGEST_BASIC>
2.036437696549708

> <JCHEM_POLAR_SURFACE_AREA>
229.70999999999995

> <JCHEM_REFRACTIVITY>
195.9918

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.118  -0.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.784   0.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.451  -0.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.117   0.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.783  -0.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.450   0.281   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.116  -0.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.218   0.281   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.042   1.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.625   2.701   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.185   4.010   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.161   2.587   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.537   3.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.362   5.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.950   5.704   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.712   4.787   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.775   7.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.962   2.977   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.170   1.451   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       6.180   3.920   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       7.605   3.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.397   4.863   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.972   5.446   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.823   4.280   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.615   5.806   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      10.248   3.697   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.456   2.171   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.881   1.588   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.089   0.062   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.099   2.531   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.238   1.228   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.813   1.811   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       9.446  -0.298   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       8.229  -1.241   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.436  -2.767   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.862  -3.350   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.079  -2.407   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.505  -2.990   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.713  -4.516   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.495  -5.459   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.070  -4.876   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.803  -0.658   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.595   0.868   0.000  0.00  0.00           O+0
HETATM   44  N   UNK     0       5.586  -1.601   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       4.160  -1.018   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.368  -2.544   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.150  -3.487   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.793  -3.127   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.001  -4.653   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.943  -1.961   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.214  -3.317   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.517  -1.378   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   52                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   34   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48                                                            
CONECT   50   45   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    8                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₁N₅O₉

Average Mass

731.9320 Da

Monoisotopic Mass

731.44693 Da

IUPAC Name

6-benzyl-3-(butan-2-yl)-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

Traditional Name

6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCC1CC(O)=NC(CC(C)C)C(O)=NC(CO)C(O)=NC(C(C)O)C(O)=NC(CC2=CC=CC=C2)C(O)=NC(C(C)CC)C(=O)O1

InChI Identifier

InChI=1S/C38H61N5O9/c1-7-9-10-11-15-18-27-21-31(46)39-28(19-23(3)4)34(47)41-30(22-44)36(49)43-33(25(6)45)37(50)40-29(20-26-16-13-12-14-17-26)35(48)42-32(24(5)8-2)38(51)52-27/h12-14,16-17,23-25,27-30,32-33,44-45H,7-11,15,18-22H2,1-6H3,(H,39,46)(H,40,50)(H,41,47)(H,42,48)(H,43,49)

InChI Key

JJJUZZODDZXKCZ-UHFFFAOYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Carbonyl group
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	6.5	ChemAxon
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	2.04	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	229.71 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	195.99 m³·mol⁻¹	ChemAxon
Polarizability	80.69 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

28590641

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71317606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one (NP0257641)

MOL for NP0257641 (6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D MOL for NP0257641 (6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D SDF for NP0257641 (6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D-SDF for NP0257641 (6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

PDB for NP0257641 (6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D PDB for NP0257641 (6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

SMILES for NP0257641 (6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

INCHI for NP0257641 (6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

Structure for NP0257641 (6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D Structure for NP0257641 (6-benzyl-19-heptyl-5,8,11,14,17-pentahydroxy-9-(1-hydroxyethyl)-12-(hydroxymethyl)-15-(2-methylpropyl)-3-(sec-butyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)