NP-MRD: Showing NP-Card for 1-(3,5-ditetradecanoylphenyl)hexadecan-1-one (NP0196091)

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Record Information

Version

2.0

Created at

2022-09-04 14:05:54 UTC

Updated at

2022-09-04 14:05:54 UTC

NP-MRD ID

NP0196091

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(3,5-ditetradecanoylphenyl)hexadecan-1-one

Description

1-(3,5-Ditetradecanoylphenyl)hexadecan-1-one belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 1-(3,5-ditetradecanoylphenyl)hexadecan-1-one is found in Cochlospermum tinctorium. 1-(3,5-Ditetradecanoylphenyl)hexadecan-1-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514542D          

 53 53  0  0  0  0            999 V2000
   -5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   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
 11 12  1  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  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

141141  0  0  0  0  0  0  0  0999 V2000
    8.0787    5.2842   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418    5.8388    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    4.7191    0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5101    3.9428   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    2.7904   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677    1.8185    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5232    1.2482    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.2818    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284   -0.9083    1.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681   -1.8680    2.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2818   -3.0740    2.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974   -2.7745    3.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -4.1241    3.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000   -4.1010    4.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -3.3597    3.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -3.8200    2.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -4.5963    1.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2296   -3.4023    2.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652   -3.7918    0.8016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731   -3.4099    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -3.8030   -1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917   -4.6045   -1.6638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -3.3870   -1.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -2.1447   -2.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3544   -0.9288   -1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    0.2595   -2.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0602    1.5381   -2.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695    1.8983   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    2.1504   -1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7553   -0.7207   -2.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5154   -3.3483   -3.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -2.6304    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7409   -1.3843    3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795   -0.9176    4.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3268    0.1927    1.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319    0.4683    1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5725    0.7146    2.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0203    0.9430    2.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6567    2.0655    2.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5288    2.1343    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0398    0.8874    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9294    0.9948   -1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5384    1.1923   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5750    1.2643   -3.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1784    1.4659   -4.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5699    2.7466   -3.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -2.6173    2.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710    4.3458    0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4590   -0.5217    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4565   -1.3049    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9185    1.0668   -3.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485    1.8410   -2.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -0.6715   -1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510    0.3764   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707   -1.6907   -2.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9783   -1.7565   -4.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891   -0.2830   -4.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -1.6323   -3.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955   -2.3018   -5.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191514542D          

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M  END
> <DATABASE_ID>
NP0196091

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)C1=CC(=CC(=C1)C(=O)CCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H88O3/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-50(53)47-43-45(48(51)39-36-33-30-27-24-20-17-14-11-8-5-2)42-46(44-47)49(52)40-37-34-31-28-25-21-18-15-12-9-6-3/h42-44H,4-41H2,1-3H3

> <INCHI_KEY>
UTFNIBFOPIPGMO-UHFFFAOYSA-N

> <FORMULA>
C50H88O3

> <MOLECULAR_WEIGHT>
737.251

> <EXACT_MASS>
736.673346694

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
102.55018042389906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,5-ditetradecanoylphenyl)hexadecan-1-one

> <ALOGPS_LOGP>
10.70

> <JCHEM_LOGP>
18.307699188

> <ALOGPS_LOGS>
-7.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.84036236704258

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.299463101644168

> <JCHEM_PKA_STRONGEST_BASIC>
-6.984774628804323

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
232.1821

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3,5-ditetradecanoylphenyl)hexadecan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669 -20.020   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670 -17.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.004 -20.020   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.005 -17.710   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.673 -17.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.340 -17.710   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.007 -17.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.675 -17.710   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.342 -17.710   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.003 -13.090   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      22.673   0.770   0.000  0.00  0.00           C+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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   18                                                       
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   20   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₈₈O₃

Average Mass

737.2510 Da

Monoisotopic Mass

736.67335 Da

IUPAC Name

1-(3,5-ditetradecanoylphenyl)hexadecan-1-one

Traditional Name

1-(3,5-ditetradecanoylphenyl)hexadecan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)C1=CC(=CC(=C1)C(=O)CCCCCCCCCCCCC)C(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C50H88O3/c1-4-7-10-13-16-19-22-23-26-29-32-35-38-41-50(53)47-43-45(48(51)39-36-33-30-27-24-20-17-14-11-8-5-2)42-46(44-47)49(52)40-37-34-31-28-25-21-18-15-12-9-6-3/h42-44H,4-41H2,1-3H3

InChI Key

UTFNIBFOPIPGMO-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
Cochlospermum tinctorium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	10.7	ALOGPS
logP	18.31	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Acidic)	16.3	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	232.18 m³·mol⁻¹	ChemAxon
Polarizability	102.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15726207

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(3,5-ditetradecanoylphenyl)hexadecan-1-one (NP0196091)

MOL for NP0196091 (1-(3,5-ditetradecanoylphenyl)hexadecan-1-one)

3D MOL for NP0196091 (1-(3,5-ditetradecanoylphenyl)hexadecan-1-one)

3D SDF for NP0196091 (1-(3,5-ditetradecanoylphenyl)hexadecan-1-one)

3D-SDF for NP0196091 (1-(3,5-ditetradecanoylphenyl)hexadecan-1-one)

PDB for NP0196091 (1-(3,5-ditetradecanoylphenyl)hexadecan-1-one)

3D PDB for NP0196091 (1-(3,5-ditetradecanoylphenyl)hexadecan-1-one)

SMILES for NP0196091 (1-(3,5-ditetradecanoylphenyl)hexadecan-1-one)

INCHI for NP0196091 (1-(3,5-ditetradecanoylphenyl)hexadecan-1-one)

Structure for NP0196091 (1-(3,5-ditetradecanoylphenyl)hexadecan-1-one)

3D Structure for NP0196091 (1-(3,5-ditetradecanoylphenyl)hexadecan-1-one)