NP-MRD: Showing NP-Card for pentacontyl decanoate (NP0270347)

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Record Information

Version

2.0

Created at

2022-09-08 16:11:56 UTC

Updated at

2022-09-08 16:11:56 UTC

NP-MRD ID

NP0270347

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pentacontyl decanoate

Description

Pentacontyl decanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. pentacontyl decanoate is found in Ficus benjamina. Pentacontyl decanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171509202D          

 62 61  0  0  0  0            999 V2000
   35.1730   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8875   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6020   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3164   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0309   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7454   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4599   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1743   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8888   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6033   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3177   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0322   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7467   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4612   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1756   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8901   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6046   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3190   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0335   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7480   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.4624   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.1769   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8914   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.6059   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.3203   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.0348   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.7493   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.4637   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.1782   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8927   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.6072   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.3216   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.0361   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.7506   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.4650   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.1795   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.8940   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.6085   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.3229   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.0374   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.7519   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.4663   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.1808   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.8953   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.6098   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.3242   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.0387   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.7532   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.4676   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.1821   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.8966   21.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   71.6110   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.6110   19.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   72.3255   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.0400   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.7545   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.4689   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.1834   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.8979   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.6123   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.3268   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.0413   21.1322    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  1  0  0  0  0
 37 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
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END


  Mrv1533004171509202D          

 62 61  0  0  0  0            999 V2000
   35.1730   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8875   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6020   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3164   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0309   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7454   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4599   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1743   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8888   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6033   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3177   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0322   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7467   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4612   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1756   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8901   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.6046   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.3190   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.0335   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7480   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.4624   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.1769   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.8914   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.6059   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.3203   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.0348   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.7493   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.4637   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.1782   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8927   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   56.6072   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.3216   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.0361   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   58.7506   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.4650   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.1795   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.8940   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   61.6085   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   62.3229   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.0374   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   63.7519   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   64.4663   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.1808   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   65.8953   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   66.6098   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.3242   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.0387   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   68.7532   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   69.4676   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.1821   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   70.8966   21.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   71.6110   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   71.6110   19.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   72.3255   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.0400   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   73.7545   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   74.4689   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.1834   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.8979   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   76.6123   21.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   77.3268   20.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   78.0413   21.1322    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  1  0  0  0  0
 37 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
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0270347

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C60H120O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-59-62-60(61)58-56-54-52-10-8-6-4-2/h3-59H2,1-2H3

> <INCHI_KEY>
DTJZJSFGRGFMEY-UHFFFAOYSA-N

> <FORMULA>
C60H120O2

> <MOLECULAR_WEIGHT>
873.618

> <EXACT_MASS>
872.928833104

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
128.68655933878262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacontyl decanoate

> <ALOGPS_LOGP>
11.17

> <JCHEM_LOGP>
25.509122448333336

> <ALOGPS_LOGS>
-7.90

> <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>
279.7663

> <JCHEM_ROTATABLE_BOND_COUNT>
58

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacontyl decanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      65.656  39.447   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      66.990  38.677   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      68.324  39.447   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      69.657  38.677   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      70.991  39.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      72.325  38.677   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      73.658  39.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      74.992  38.677   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      76.326  39.447   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      77.659  38.677   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      78.993  39.447   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      80.327  38.677   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      81.660  39.447   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      82.994  38.677   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      84.328  39.447   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      85.662  38.677   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      86.995  39.447   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      88.329  38.677   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      89.663  39.447   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      90.996  38.677   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      92.330  39.447   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      93.664  38.677   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      94.997  39.447   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      96.331  38.677   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      97.665  39.447   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      98.998  38.677   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     100.332  39.447   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     101.666  38.677   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     102.999  39.447   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     104.333  38.677   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     105.667  39.447   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     107.000  38.677   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     108.334  39.447   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     109.668  38.677   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     111.001  39.447   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     112.335  38.677   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     113.669  39.447   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     115.002  38.677   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     116.336  39.447   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     117.670  38.677   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     119.003  39.447   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     120.337  38.677   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     121.671  39.447   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     123.005  38.677   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     124.338  39.447   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     125.672  38.677   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     127.006  39.447   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     128.339  38.677   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     129.673  39.447   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     131.007  38.677   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     132.340  39.447   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     133.674  38.677   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     133.674  37.137   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     135.008  39.447   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     136.341  38.677   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     137.675  39.447   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     139.009  38.677   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     140.342  39.447   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     141.676  38.677   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     143.010  39.447   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     144.343  38.677   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     145.677  39.447   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                                                       
CONECT   37   36   38                                                       
CONECT   38   37   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   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END

View in JSmol

Synonyms

Value	Source
Pentacontyl decanoic acid	Generator

Chemical Formula

C₆₀H₁₂₀O₂

Average Mass

873.6180 Da

Monoisotopic Mass

872.92883 Da

IUPAC Name

pentacontyl decanoate

Traditional Name

pentacontyl decanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC

InChI Identifier

InChI=1S/C60H120O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-50-51-53-55-57-59-62-60(61)58-56-54-52-10-8-6-4-2/h3-59H2,1-2H3

InChI Key

DTJZJSFGRGFMEY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ficus benjamina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty acid 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 Framework

Aliphatic acyclic 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	11.17	ALOGPS
logP	25.51	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	58	ChemAxon
Refractivity	279.77 m³·mol⁻¹	ChemAxon
Polarizability	128.69 Å³	ChemAxon
Number of Rings	0	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

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 pentacontyl decanoate (NP0270347)

MOL for NP0270347 (pentacontyl decanoate)

3D MOL for NP0270347 (pentacontyl decanoate)

3D SDF for NP0270347 (pentacontyl decanoate)

3D-SDF for NP0270347 (pentacontyl decanoate)

PDB for NP0270347 (pentacontyl decanoate)

3D PDB for NP0270347 (pentacontyl decanoate)

SMILES for NP0270347 (pentacontyl decanoate)

INCHI for NP0270347 (pentacontyl decanoate)

Structure for NP0270347 (pentacontyl decanoate)

3D Structure for NP0270347 (pentacontyl decanoate)