NP-MRD: Showing NP-Card for (18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol (NP0283657)

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Record Information

Version

2.0

Created at

2022-09-09 11:00:28 UTC

Updated at

2022-09-09 11:00:28 UTC

NP-MRD ID

NP0283657

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092213002D          

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M  END


  Mrv1652309092213002D          

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 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283657

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C\CCCCCCCCCCCCCCCCCCCCOC(CC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C(C)(O)CCCC(C)CCCC(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C70H138O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-61-72-69(70(11,71)60-46-58-68(10)56-44-52-65(7)50-41-48-63(4)5)59-45-57-67(9)55-43-54-66(8)53-42-51-64(6)49-40-47-62(2)3/h19-20,57,62-66,68-69,71H,12-18,21-56,58-61H2,1-11H3/b20-19+,67-57+

> <INCHI_KEY>
OWULSBMPBBHFRW-YFACYGEXSA-N

> <FORMULA>
C70H138O2

> <MOLECULAR_WEIGHT>
1011.872

> <EXACT_MASS>
1011.069683684

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
210

> <JCHEM_AVERAGE_POLARIZABILITY>
143.87835853631344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(18E)-2,6,10,14,19,23,27,31-octamethyl-15-[(21E)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol

> <JCHEM_LOGP>
27.27632106166666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.057116700513728

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2112171551952953

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
328.76099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(18E)-2,6,10,14,19,23,27,31-octamethyl-15-[(21E)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.582  25.756   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.169  25.144   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.932  26.062   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.519  25.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.282  26.368   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.869  25.756   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.633  26.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.220  26.062   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.983  26.980   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.430  26.368   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.667  27.286   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.080  26.674   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.317  27.591   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.730  26.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.966  27.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.380  27.286   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.616  28.203   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.029  27.591   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.266  28.509   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.679  27.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.916  28.815   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.329  28.203   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.565  29.121   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.979  28.509   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.215  29.427   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.628  28.815   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.865  29.733   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.278  29.121   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.515  30.039   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.928  29.427   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      28.164  30.345   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      29.578  29.733   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      30.814  30.651   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.227  30.039   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.464  30.957   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.877  30.345   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.054  28.815   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      36.114  31.263   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.527  30.651   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      38.763  31.569   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      40.177  30.957   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      40.353  29.427   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      41.413  31.875   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      42.826  31.263   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      44.063  32.181   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.476  31.569   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      45.653  30.039   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      46.713  32.487   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      48.126  31.875   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      49.362  32.793   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      50.776  32.181   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      52.012  33.099   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      50.952  30.651   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.754  28.203   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.284  28.380   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      28.224  28.027   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      29.931  26.674   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.694  25.756   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.871  24.226   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.284  23.614   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      31.521  24.532   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      30.461  22.084   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      31.874  21.472   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      32.051  19.942   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      33.464  19.330   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      34.700  20.248   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      33.640  17.801   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      35.054  17.189   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      35.230  15.659   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      36.644  15.047   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      37.880  15.965   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      36.820  13.517   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   54                                                  
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   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   32   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₀H₁₃₈O₂

Average Mass

1011.8720 Da

Monoisotopic Mass

1011.06968 Da

IUPAC Name

(18E)-2,6,10,14,19,23,27,31-octamethyl-15-[(21E)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol

Traditional Name

(18E)-2,6,10,14,19,23,27,31-octamethyl-15-[(21E)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C\CCCCCCCCCCCCCCCCCCCCOC(CC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C)C(C)(O)CCCC(C)CCCC(C)CCCC(C)C

InChI Identifier

InChI=1S/C70H138O2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-61-72-69(70(11,71)60-46-58-68(10)56-44-52-65(7)50-41-48-63(4)5)59-45-57-67(9)55-43-54-66(8)53-42-51-64(6)49-40-47-62(2)3/h19-20,57,62-66,68-69,71H,12-18,21-56,58-61H2,1-11H3/b20-19+,67-57+

InChI Key

OWULSBMPBBHFRW-YFACYGEXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	27.28	ChemAxon
pKa (Strongest Acidic)	14.06	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	57	ChemAxon
Refractivity	328.76 m³·mol⁻¹	ChemAxon
Polarizability	143.88 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol (NP0283657)

MOL for NP0283657 ((18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol)

3D MOL for NP0283657 ((18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol)

3D SDF for NP0283657 ((18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol)

3D-SDF for NP0283657 ((18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol)

PDB for NP0283657 ((18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol)

3D PDB for NP0283657 ((18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol)

SMILES for NP0283657 ((18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol)

INCHI for NP0283657 ((18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol)

Structure for NP0283657 ((18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol)

3D Structure for NP0283657 ((18e)-2,6,10,14,19,23,27,31-octamethyl-15-[(21e)-triacont-21-en-1-yloxy]dotriacont-18-en-14-ol)