NP-MRD: Showing NP-Card for 18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione (NP0320908)

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Record Information

Version

2.0

Created at

2022-09-11 22:49:06 UTC

Updated at

2022-09-11 22:49:07 UTC

NP-MRD ID

NP0320908

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione

Description

18,24-Dibenzyl-6-(butan-2-yl)-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]Triaconta-4,7,16,19,22,25-hexaene-2,14-dione belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione is found in Pseudostellaria heterophylla. Based on a literature review very few articles have been published on 18,24-dibenzyl-6-(butan-2-yl)-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]Triaconta-4,7,16,19,22,25-hexaene-2,14-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122200492D          

 59 63  0  0  0  0            999 V2000
    5.8629   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6877   -0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1143    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9392    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161    1.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427    2.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9352    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3529    2.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6638    3.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0400    4.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3324    3.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0549    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583    3.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    4.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3651    4.8705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0531    7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2824    8.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0833    8.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550    7.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7796    6.3223    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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M  END

     RDKit          3D

115119  0  0  0  0  0  0  0  0999 V2000
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 55111  1  1
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 56113  1  0
 56114  1  0
 59115  1  0
M  END


  Mrv1652309122200492D          

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 51 52  1  0  0  0  0
 48 52  1  0  0  0  0
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  5 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C2CCCN2C(=O)CN=C(O)C(CC2=CC=CC=C2)N=C(O)C(CO)N=C(O)C(CC2=CC=CC=C2)N=C(O)C2CCCN2C(=O)C(C)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H56N8O9/c1-4-25(2)35-41(58)44-26(3)42(59)50-20-12-18-33(50)39(56)46-30(22-28-15-9-6-10-16-28)37(54)47-31(24-51)38(55)45-29(21-27-13-7-5-8-14-27)36(53)43-23-34(52)49-19-11-17-32(49)40(57)48-35/h5-10,13-16,25-26,29-33,35,51H,4,11-12,17-24H2,1-3H3,(H,43,53)(H,44,58)(H,45,55)(H,46,56)(H,47,54)(H,48,57)

> <INCHI_KEY>
DAMXGJKROOZVCN-UHFFFAOYSA-N

> <FORMULA>
C42H56N8O9

> <MOLECULAR_WEIGHT>
816.957

> <EXACT_MASS>
816.417025415

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
84.98126879139431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18,24-dibenzyl-6-(butan-2-yl)-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triaconta-4,7,16,19,22,25-hexaene-2,14-dione

> <JCHEM_LOGP>
3.9214718733946543

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.497331154919444

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.010409449504804

> <JCHEM_PKA_STRONGEST_BASIC>
1.6298012897191139

> <JCHEM_POLAR_SURFACE_AREA>
256.39

> <JCHEM_REFRACTIVITY>
216.77200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triaconta-4,7,16,19,22,25-hexaene-2,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      10.944  -0.076   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.484  -0.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.280   1.211   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.820   1.181   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.537   2.560   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      13.333   3.878   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      14.812   3.450   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      15.181   1.955   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.923   4.517   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.459   4.406   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.039   5.832   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.875   7.478   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      15.554   6.012   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      16.902   6.756   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.402   6.406   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.933   8.295   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      15.615   9.092   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.043  10.571   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.538  10.940   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.976  11.681   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.404  13.161   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.899  13.530   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.327  15.009   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.822  15.378   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.889  14.268   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.461  12.788   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.966  12.419   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      13.481  11.312   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      12.737  12.661   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.534  13.979   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      11.198  12.692   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.454  14.040   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.251  15.359   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      10.401  11.374   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       8.922  11.802   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.553  13.297   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.812  10.735   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.332  11.163   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.963  12.658   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.484  13.086   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.115  14.581   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.225  15.648   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.705  15.220   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.074  13.725   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       8.181   9.239   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       6.832   8.496   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.514   9.292   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.801   6.956   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.637   5.949   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.235   4.530   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.205   4.652   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       8.119   6.160   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       7.691   4.681   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.383   3.868   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.758   3.570   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.330   2.091   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      10.254   3.939   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      10.997   2.591   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      10.201   1.272   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   58                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   20   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   37   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   48   53                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57    5   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₆N₈O₉

Average Mass

816.9570 Da

Monoisotopic Mass

816.41703 Da

IUPAC Name

18,24-dibenzyl-6-(butan-2-yl)-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triaconta-4,7,16,19,22,25-hexaene-2,14-dione

Traditional Name

18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0^{9,13}]triaconta-4,7,16,19,22,25-hexaene-2,14-dione

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C2CCCN2C(=O)CN=C(O)C(CC2=CC=CC=C2)N=C(O)C(CO)N=C(O)C(CC2=CC=CC=C2)N=C(O)C2CCCN2C(=O)C(C)N=C1O

InChI Identifier

InChI=1S/C42H56N8O9/c1-4-25(2)35-41(58)44-26(3)42(59)50-20-12-18-33(50)39(56)46-30(22-28-15-9-6-10-16-28)37(54)47-31(24-51)38(55)45-29(21-27-13-7-5-8-14-27)36(53)43-23-34(52)49-19-11-17-32(49)40(57)48-35/h5-10,13-16,25-26,29-33,35,51H,4,11-12,17-24H2,1-3H3,(H,43,53)(H,44,58)(H,45,55)(H,46,56)(H,47,54)(H,48,57)

InChI Key

DAMXGJKROOZVCN-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

Species Name	Source	Reference
Pseudostellaria heterophylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.92	ChemAxon
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	1.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	256.39 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	216.77 m³·mol⁻¹	ChemAxon
Polarizability	84.98 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

163103791

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione (NP0320908)

MOL for NP0320908 (18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

3D MOL for NP0320908 (18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

3D SDF for NP0320908 (18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

3D-SDF for NP0320908 (18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

PDB for NP0320908 (18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

3D PDB for NP0320908 (18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

SMILES for NP0320908 (18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

INCHI for NP0320908 (18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

Structure for NP0320908 (18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)

3D Structure for NP0320908 (18,24-dibenzyl-5,8,17,20,23,26-hexahydroxy-21-(hydroxymethyl)-3-methyl-6-(sec-butyl)-1,4,7,13,16,19,22,25-octaazatricyclo[25.3.0.0⁹,¹³]triaconta-4,7,16,19,22,25-hexaene-2,14-dione)