Np mrd loader

Showing NP-Card for tetratriacontyl hexadecanoate (NP0291042)

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Record Information
Version1.0
Created at2022-09-09 21:59:06 UTC
Updated at2022-09-09 21:59:06 UTC
NP-MRD IDNP0291042
Secondary Accession NumbersNone
Natural Product Identification
Common Nametetratriacontyl hexadecanoate
DescriptionTetratriacontyl hexadecanoate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. tetratriacontyl hexadecanoate is found in Agave americana and Senna spectabilis. Tetratriacontyl hexadecanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0291042 (tetratriacontyl hexadecanoate)


  Mrv1533004241510342D          

 52 51  0  0  0  0            999 V2000
   28.9855   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4145   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1289   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8434   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5579   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2724   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9868   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7013   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4158   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1302   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8447   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5592   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2737   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9881   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7026   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4171   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1315   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8460   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5605   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2749   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9894   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7039   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4184   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1328   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8473   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5618   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2762   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.9907   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7052   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.4197   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1341   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8486   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.5631   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.2775   17.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.9920   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.9920   16.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.7065   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.4210   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1354   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.8499   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.5644   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2788   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.9933   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.7078   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.4223   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.1367   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.8512   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.5657   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.2801   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.9946   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.7091   17.5598    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
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 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  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
M  END
Download

3D MOL for NP0291042 (tetratriacontyl hexadecanoate)

Download
3D SDF for NP0291042 (tetratriacontyl hexadecanoate)

  Mrv1533004241510342D          

 52 51  0  0  0  0            999 V2000
   28.9855   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4145   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1289   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8434   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5579   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2724   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9868   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7013   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4158   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1302   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8447   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5592   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2737   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9881   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7026   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4171   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1315   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8460   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5605   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.2749   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9894   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7039   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4184   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1328   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8473   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.5618   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.2762   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.9907   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7052   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.4197   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1341   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8486   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.5631   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.2775   17.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.9920   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.9920   16.3223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.7065   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.4210   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.1354   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.8499   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.5644   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.2788   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.9933   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.7078   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.4223   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.1367   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.8512   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.5657   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.2801   17.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.9946   17.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.7091   17.5598    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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
M  END
> <DATABASE_ID>
NP0291042

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-16-14-12-10-8-6-4-2/h3-49H2,1-2H3

> <INCHI_KEY>
RXRMVTCLUMJEEX-UHFFFAOYSA-N

> <FORMULA>
C50H100O2

> <MOLECULAR_WEIGHT>
733.348

> <EXACT_MASS>
732.77233246

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
106.86388323706092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetratriacontyl hexadecanoate

> <ALOGPS_LOGP>
11.29

> <JCHEM_LOGP>
21.063435798333337

> <ALOGPS_LOGS>
-7.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327278744240385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
233.7563

> <JCHEM_ROTATABLE_BOND_COUNT>
48

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetratriacontyl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0291042 (tetratriacontyl hexadecanoate)
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PDB for NP0291042 (tetratriacontyl hexadecanoate)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      54.106  32.778   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      55.440  32.008   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      56.774  32.778   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      58.107  32.008   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      59.441  32.778   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      60.775  32.008   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      62.108  32.778   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      63.442  32.008   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      64.776  32.778   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      66.109  32.008   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      67.443  32.778   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      68.777  32.008   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      70.110  32.778   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      71.444  32.008   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      72.778  32.778   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      74.112  32.008   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      75.445  32.778   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      76.779  32.008   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      78.113  32.778   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      79.446  32.008   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      80.780  32.778   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      82.114  32.008   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      83.447  32.778   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      84.781  32.008   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      86.115  32.778   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      87.448  32.008   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      88.782  32.778   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      90.116  32.008   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      91.449  32.778   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      92.783  32.008   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      94.117  32.778   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      95.450  32.008   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      96.784  32.778   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      98.118  32.008   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      99.451  32.778   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     100.785  32.008   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     100.785  30.468   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     102.119  32.778   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     103.452  32.008   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     104.786  32.778   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     106.120  32.008   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     107.453  32.778   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     108.787  32.008   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     110.121  32.778   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     111.455  32.008   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     112.788  32.778   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     114.122  32.008   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     115.456  32.778   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     116.789  32.008   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     118.123  32.778   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     119.457  32.008   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     120.790  32.778   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   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   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   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                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END

Download
3D PDB for NP0291042 (tetratriacontyl hexadecanoate)
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SMILES for NP0291042 (tetratriacontyl hexadecanoate)
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
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INCHI for NP0291042 (tetratriacontyl hexadecanoate)
InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-16-14-12-10-8-6-4-2/h3-49H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Tetratriacontyl hexadecanoic acidGenerator
Chemical FormulaC50H100O2
Average Mass733.3480 Da
Monoisotopic Mass732.77233 Da
IUPAC Nametetratriacontyl hexadecanoate
Traditional Nametetratriacontyl hexadecanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C50H100O2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-52-50(51)48-46-44-42-40-38-36-16-14-12-10-8-6-4-2/h3-49H2,1-2H3
InChI KeyRXRMVTCLUMJEEX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agave americanaLOTUS Database
Senna spectabilisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentWax monoesters  
Alternative Parents
Substituents
  • Wax monoester skeleton
    • 

  • Fatty alcohol ester
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP11.29ALOGPS
logP21.06ChemAxon
logS-7.8ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity233.76 m³·mol⁻¹ChemAxon
Polarizability106.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]