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Showing NP-Card for Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one (NP0335314)

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Record Information
Version2.0
Created at2024-09-11 01:02:09 UTC
Updated at2024-09-11 01:02:09 UTC
NP-MRD IDNP0335314
Secondary Accession NumbersNone
Natural Product Identification
Common NameTetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one
DescriptionTetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Based on a literature review very few articles have been published on Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335314 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)


  Mrv2104 05262303342D          

 37 37  0  0  0  0            999 V2000
  -10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 29  2  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30  3  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31  4  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 23  1  0  0  0  0
 32 28  1  0  0  0  0
 33 26  1  0  0  0  0
 33 28  1  0  0  0  0
 34 27  1  0  0  0  0
 35 32  1  0  0  0  0
 36 34  2  0  0  0  0
 37 33  1  0  0  0  0
 37 34  1  0  0  0  0
M  END
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3D MOL for NP0335314 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)

Download
3D SDF for NP0335314 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)

  Mrv2104 05262303342D          

 37 37  0  0  0  0            999 V2000
  -10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 25 24  1  0  0  0  0
 29  2  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30  3  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31  4  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 23  1  0  0  0  0
 32 28  1  0  0  0  0
 33 26  1  0  0  0  0
 33 28  1  0  0  0  0
 34 27  1  0  0  0  0
 35 32  1  0  0  0  0
 36 34  2  0  0  0  0
 37 33  1  0  0  0  0
 37 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335314

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3

> <INCHI_KEY>
JYPKFERLDBSINL-UHFFFAOYNA-N

> <FORMULA>
C34H66O3

> <MOLECULAR_WEIGHT>
522.899

> <EXACT_MASS>
522.501195985

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
70.8204753636549

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one

> <JCHEM_LOGP>
11.604410106333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.17661743448626

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721547534155709

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
159.54760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335314 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)
Download
PDB for NP0335314 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -18.672  30.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  28.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335  32.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005  30.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -17.338  30.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.004  30.800   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.671  30.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  30.800   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  30.800   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  30.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  30.800   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  30.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -13.337  30.800   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  30.030   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  30.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.003  30.030   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  30.800   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  30.800   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669  30.800   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  30.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002  30.800   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668  30.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.338  30.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672  32.340   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.671  30.030   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336  30.030   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335  30.800   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672  30.800   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  30.800   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004  30.800   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338  33.110   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.337  32.340   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.338  34.650   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      16.004  32.340   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5    1    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   15                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   16                                                       
CONECT   14   12   17                                                       
CONECT   15    7   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   29                                                       
CONECT   22   19   30                                                       
CONECT   23   20   32                                                       
CONECT   24   25   29                                                       
CONECT   25   24   30                                                       
CONECT   26   31   33                                                       
CONECT   27   31   34                                                       
CONECT   28   32   33                                                       
CONECT   29    2   21   24                                                  
CONECT   30    3   22   25                                                  
CONECT   31    4   26   27                                                  
CONECT   32   23   28   35                                                  
CONECT   33   26   28   37                                                  
CONECT   34   27   36   37                                                  
CONECT   35   32                                                            
CONECT   36   34                                                            
CONECT   37   33   34                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   74    0
END

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3D PDB for NP0335314 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)
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SMILES for NP0335314 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)
CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1
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INCHI for NP0335314 (Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one)
InChI=1/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC34H66O3
Average Mass522.8990 Da
Monoisotopic Mass522.50120 Da
IUPAC Name6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one
Traditional Name6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyloxan-2-one
CAS Registry NumberNot Available
SMILES
CCCCCCCC(C)CCC(C)CCCCCCCCCCCCCC(O)CC1CC(C)CC(=O)O1
InChI Identifier
InChI=1/C34H66O3/c1-5-6-7-15-18-21-29(2)24-25-30(3)22-19-16-13-11-9-8-10-12-14-17-20-23-32(35)28-33-26-31(4)27-34(36)37-33/h29-33,35H,5-28H2,1-4H3
InChI KeyJYPKFERLDBSINL-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty alcohols  
Direct ParentFatty alcohols  
Alternative Parents
Substituents
  • Fatty alcohol
    • 

  • Delta valerolactone
    • 

  • Delta_valerolactone
    • 

  • Oxane
    • 

  • Carboxylic acid ester
    • 

  • Lactone
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid derivative
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP11.6ChemAxon
pKa (Strongest Acidic)15.18ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity159.55 m³·mol⁻¹ChemAxon
Polarizability70.82 ųChemAxon
Number of Rings1ChemAxon
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 ReferencesNot Available