NP-MRD: Showing NP-Card for 3,5-bis(acetyloxy)-2-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenyl acetate (NP0235162)

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Record Information

Version

2.0

Created at

2022-09-06 17:38:11 UTC

Updated at

2022-09-06 17:38:12 UTC

NP-MRD ID

NP0235162

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251505322D          

 54 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004251505322D          

 54 56  0  0  0  0            999 V2000
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   -0.6097   -3.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -4.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4160   -4.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -4.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -3.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -3.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -2.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1091   -2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -4.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -5.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -4.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802   -5.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2875   -4.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -6.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -6.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4725   -7.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -7.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9012   -7.3021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080   -8.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369   -6.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7228   -5.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -4.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0128   -4.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342   -3.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -3.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -6.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -5.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4274   -4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -4.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -5.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991   -6.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -7.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -7.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -8.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855   -9.0497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3567   -9.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -7.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0437   -7.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -7.7512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -8.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0720   -9.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007   -8.9763    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
 15 17  1  0  0  0  0
 13 18  2  0  0  0  0
  5 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  2  0  0  0  0
 37 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235162

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC(C)=O)=C(C(OC(C)=O)=C1)C1=C(OC(C)=O)C(=C(OC(C)=O)C=C1OC(C)=O)C1=C(OC(C)=O)C=C(OC(C)=O)C=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H32O18/c1-15(37)46-24-10-26(48-17(3)39)32(27(11-24)49-18(4)40)34-30(52-21(7)43)14-31(53-22(8)44)35(36(34)54-23(9)45)33-28(50-19(5)41)12-25(47-16(2)38)13-29(33)51-20(6)42/h10-14H,1-9H3

> <INCHI_KEY>
XZZXEUMXZLVVRO-UHFFFAOYSA-N

> <FORMULA>
C36H32O18

> <MOLECULAR_WEIGHT>
752.634

> <EXACT_MASS>
752.15886419

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
71.79110369578959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
1.7330453089999986

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.240898366214418

> <JCHEM_POLAR_SURFACE_AREA>
236.69999999999996

> <JCHEM_REFRACTIVITY>
176.522

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -3.858  -0.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.884  -2.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.231  -2.852   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.564  -2.898   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.590  -4.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.270  -5.230   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.138  -7.404   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.182  -8.197   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.529  -7.450   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.555  -5.910   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.849  -8.242   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.643  -7.517   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.963  -6.724   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.310  -7.471   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.630  -6.679   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.977  -7.426   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.604  -5.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.937  -5.185   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.669  -9.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.016  -9.804   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.336  -9.011   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.683  -9.758   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.003  -8.966   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.710 -11.298   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.043 -11.344   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.722 -12.136   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.749 -13.676   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.095 -14.423   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.416 -13.631   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.122 -15.963   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.376 -11.389   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.349  -9.850   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.003  -9.103   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.024  -7.563   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.371  -6.816   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.296  -6.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.055 -12.182   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.291 -11.435   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.318  -9.895   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.664  -9.148   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.691  -7.608   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.985  -9.941   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.612 -12.228   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.585 -13.768   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.906 -14.560   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.879 -16.100   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.200 -16.893   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.533 -16.847   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.239 -14.515   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.082 -13.722   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.428 -14.469   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.455 -16.009   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.134 -16.801   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.801 -16.756   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   18                                                  
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   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13    5                                                       
CONECT   19   12   20   32                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   37                                                  
CONECT   32   31   19   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   38   50                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   50                                                       
CONECT   50   49   37   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Value	Source
2',4,4',6,6'-Pentakis(acetyloxy)-3'-[2,4,6-tris(acetyloxy)phenyl]-[1,1'-biphenyl]-2-yl acetic acid	Generator
Trifucol nonaacetic acid	Generator

Chemical Formula

C₃₆H₃₂O₁₈

Average Mass

752.6340 Da

Monoisotopic Mass

752.15886 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC(C)=O)=C(C(OC(C)=O)=C1)C1=C(OC(C)=O)C(=C(OC(C)=O)C=C1OC(C)=O)C1=C(OC(C)=O)C=C(OC(C)=O)C=C1OC(C)=O

InChI Identifier

InChI=1S/C36H32O18/c1-15(37)46-24-10-26(48-17(3)39)32(27(11-24)49-18(4)40)34-30(52-21(7)43)14-31(53-22(8)44)35(36(34)54-23(9)45)33-28(50-19(5)41)12-25(47-16(2)38)13-29(33)51-20(6)42/h10-14H,1-9H3

InChI Key

XZZXEUMXZLVVRO-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 torulosa	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
Biphenyl
Phenol ester
Phenoxy compound
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	3.95	ALOGPS
logP	1.73	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	236.7 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	176.52 m³·mol⁻¹	ChemAxon
Polarizability	71.79 Å³	ChemAxon
Number of Rings	3	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

101938428

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5-bis(acetyloxy)-2-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenyl acetate (NP0235162)

MOL for NP0235162 (3,5-bis(acetyloxy)-2-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenyl acetate)

3D MOL for NP0235162 (3,5-bis(acetyloxy)-2-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenyl acetate)

3D SDF for NP0235162 (3,5-bis(acetyloxy)-2-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenyl acetate)

3D-SDF for NP0235162 (3,5-bis(acetyloxy)-2-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenyl acetate)

PDB for NP0235162 (3,5-bis(acetyloxy)-2-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenyl acetate)

3D PDB for NP0235162 (3,5-bis(acetyloxy)-2-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenyl acetate)

SMILES for NP0235162 (3,5-bis(acetyloxy)-2-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenyl acetate)

INCHI for NP0235162 (3,5-bis(acetyloxy)-2-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenyl acetate)

Structure for NP0235162 (3,5-bis(acetyloxy)-2-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenyl acetate)

3D Structure for NP0235162 (3,5-bis(acetyloxy)-2-[2,2',4,4',6,6'-hexakis(acetyloxy)-[1,1'-biphenyl]-3-yl]phenyl acetate)