NP-MRD: Showing NP-Card for 3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate (NP0258077)

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Record Information

Version

2.0

Created at

2022-09-07 23:22:39 UTC

Updated at

2022-09-07 23:22:40 UTC

NP-MRD ID

NP0258077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate

Description

3-(Acetyloxy)-5-{[2,2',4,4',6,6'-hexakis(acetyloxy)-3'-[2,4,6-tris(acetyloxy)phenyl]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton. 3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate is found in Cystophora retroflexa. 3-(Acetyloxy)-5-{[2,2',4,4',6,6'-hexakis(acetyloxy)-3'-[2,4,6-tris(acetyloxy)phenyl]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231519582D          

 69 72  0  0  0  0            999 V2000
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   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
   -2.1434   -5.3625    0.0000 C   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
   -0.7145   -5.3625    0.0000 O   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
   -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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0393   -9.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249  -10.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -9.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4302  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -11.1375    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
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 22 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 33 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 45 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 52 57  1  0  0  0  0
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 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 13 69  2  0  0  0  0
  5 69  1  0  0  0  0
M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
    7.9704    4.8347    2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2148   -0.7035   -4.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0258077

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H40O23/c1-19(47)58-30-12-31(59-20(2)48)14-32(13-30)69-44-39(66-27(9)55)18-38(65-26(8)54)43(46(44)68-29(11)57)42-37(64-25(7)53)17-36(63-24(6)52)41(45(42)67-28(10)56)40-34(61-22(4)50)15-33(60-21(3)49)16-35(40)62-23(5)51/h12-18H,1-11H3

> <INCHI_KEY>
UUBUYLAZDLCSBB-UHFFFAOYSA-N

> <FORMULA>
C46H40O23

> <MOLECULAR_WEIGHT>
960.803

> <EXACT_MASS>
960.196037548

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
90.90200803966846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,4,6-tris(acetyloxy)-3-[2,4,6-tris(acetyloxy)phenyl]phenyl]phenoxy]phenyl acetate

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
2.447854440666667

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7956713514422087

> <JCHEM_POLAR_SURFACE_AREA>
298.53

> <JCHEM_REFRACTIVITY>
225.02760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,4,6-tris(acetyloxy)-3-[2,4,6-tris(acetyloxy)phenyl]phenyl]phenoxy]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
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HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.540 -16.478   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.540 -18.018   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.206 -18.788   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.873 -18.018   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.206 -20.328   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -16.004 -16.940   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -12.003 -25.410   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -9.336 -25.410   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -10.669 -27.720   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -14.670 -20.790   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -16.004 -23.100   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0     -17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   69                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13                                                       
CONECT   13   12   14   69                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   33                                                  
CONECT   28   27   15   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27   34   46                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46   51                                                  
CONECT   46   45   33   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   45   52   64                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   52   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
CONECT   63   58   64                                                       
CONECT   64   63   51   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   13    5                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  144    0
END

View in JSmol

Synonyms

Value	Source
3-(Acetyloxy)-5-{[2,2',4,4',6,6'-hexakis(acetyloxy)-3'-[2,4,6-tris(acetyloxy)phenyl]-[1,1'-biphenyl]-3-yl]oxy}phenyl acetic acid	Generator

Chemical Formula

C₄₆H₄₀O₂₃

Average Mass

960.8030 Da

Monoisotopic Mass

960.19604 Da

IUPAC Name

3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,4,6-tris(acetyloxy)-3-[2,4,6-tris(acetyloxy)phenyl]phenyl]phenoxy]phenyl acetate

Traditional Name

3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,4,6-tris(acetyloxy)-3-[2,4,6-tris(acetyloxy)phenyl]phenyl]phenoxy]phenyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC2=C(OC(C)=O)C=C(OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C(=C2OC(C)=O)C2=C(OC(C)=O)C=C(OC(C)=O)C=C2OC(C)=O)=CC(OC(C)=O)=C1

InChI Identifier

InChI=1S/C46H40O23/c1-19(47)58-30-12-31(59-20(2)48)14-32(13-30)69-44-39(66-27(9)55)18-38(65-26(8)54)43(46(44)68-29(11)57)42-37(64-25(7)53)17-36(63-24(6)52)41(45(42)67-28(10)56)40-34(61-22(4)50)15-33(60-21(3)49)16-35(40)62-23(5)51/h12-18H,1-11H3

InChI Key

UUBUYLAZDLCSBB-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
Cystophora retroflexa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as m-terphenyls. These are terphenyls with a structure containing the 1,3-diphenylbenzene skeleton.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Terphenyls

Direct Parent

M-terphenyls

Alternative Parents

Substituents

Meta-terphenyl
Tannin
Diphenylether
Biphenyl
Diaryl ether
Phenol ester
Phenoxy compound
Phenol ether
Carboxylic acid ester
Carboxylic acid derivative
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	4.47	ALOGPS
logP	2.45	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	298.53 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	225.03 m³·mol⁻¹	ChemAxon
Polarizability	90.9 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate (NP0258077)

MOL for NP0258077 (3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate)

3D MOL for NP0258077 (3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate)

3D SDF for NP0258077 (3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate)

3D-SDF for NP0258077 (3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate)

PDB for NP0258077 (3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate)

3D PDB for NP0258077 (3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate)

SMILES for NP0258077 (3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate)

INCHI for NP0258077 (3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate)

Structure for NP0258077 (3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate)

3D Structure for NP0258077 (3-(acetyloxy)-5-[2,4,6-tris(acetyloxy)-3-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenoxy]phenyl acetate)