NP-MRD: Showing NP-Card for 2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione (NP0196415)

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Record Information

Version

2.0

Created at

2022-09-04 14:30:08 UTC

Updated at

2022-09-04 14:30:08 UTC

NP-MRD ID

NP0196415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione

Description

2-Methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E,33E)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]-1,4-dihydronaphthalene-1,4-dione belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Based on a literature review very few articles have been published on 2-methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E,33E)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]-1,4-dihydronaphthalene-1,4-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216302D          

 58 59  0  0  1  0            999 V2000
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    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   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    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   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    0.0000 O   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
  3  5  2  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
  8 10  2  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
 13 15  2  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
 18 20  2  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
 23 25  2  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
 28 30  2  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
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 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
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
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 51 56  1  0  0  0  0
 56 57  1  0  0  0  0
 46 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END

     RDKit          3D

140141  0  0  0  0  0  0  0  0999 V2000
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   11.6681   -2.6005    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4663   -2.7963    1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7514   -1.9085   -1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0063    2.1703    0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    0.6421   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482    1.7659   -1.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283    1.6491   -2.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9702   -1.3951    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042216302D          

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M  END
> <DATABASE_ID>
NP0196415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H82O2/c1-12-42(2)22-15-23-43(3)24-16-25-44(4)26-17-27-45(5)28-18-29-46(6)30-19-31-47(7)32-20-33-48(8)38-39-49(9)34-21-35-50(10)40-41-52-51(11)55(57)53-36-13-14-37-54(53)56(52)58/h13-14,22,24,26,28,30,32,36-38,40,49H,12,15-21,23,25,27,29,31,33-35,39,41H2,1-11H3/b42-22+,43-24+,44-26-,45-28+,46-30+,47-32+,48-38+,50-40+/t49-/m1/s1

> <INCHI_KEY>
QOLYPTJVMRTSGC-GSBZYATFSA-N

> <FORMULA>
C56H82O2

> <MOLECULAR_WEIGHT>
787.27

> <EXACT_MASS>
786.63148188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
101.96405463546603

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E,33E)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]-1,4-dihydronaphthalene-1,4-dione

> <JCHEM_LOGP>
17.183858220666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224343412034619

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
263.66980000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E,33E)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  21.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  19.250   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  20.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667  18.480   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  19.250   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  16.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.339  -1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.339   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.006  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      28.007  -2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      29.341  -1.540   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      29.341  -6.160   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      24.006  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   57                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   51   57                                                  
CONECT   57   56   46   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₈₂O₂

Average Mass

787.2700 Da

Monoisotopic Mass

786.63148 Da

IUPAC Name

2-methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E,33E)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]-1,4-dihydronaphthalene-1,4-dione

Traditional Name

2-methyl-3-[(2E,7R,9E,13E,17E,21E,25Z,29E,33E)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

CC\C(C)=C\CC\C(C)=C\CC\C(C)=C/CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\C[C@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O

InChI Identifier

InChI=1S/C56H82O2/c1-12-42(2)22-15-23-43(3)24-16-25-44(4)26-17-27-45(5)28-18-29-46(6)30-19-31-47(7)32-20-33-48(8)38-39-49(9)34-21-35-50(10)40-41-52-51(11)55(57)53-36-13-14-37-54(53)56(52)58/h13-14,22,24,26,28,30,32,36-38,40,49H,12,15-21,23,25,27,29,31,33-35,39,41H2,1-11H3/b42-22+,43-24+,44-26-,45-28+,46-30+,47-32+,48-38+,50-40+/t49-/m1/s1

InChI Key

QOLYPTJVMRTSGC-GSBZYATFSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Naphthoquinone
Naphthalene
Aryl ketone
Quinone
Benzenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	17.18	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	263.67 m³·mol⁻¹	ChemAxon
Polarizability	101.96 Å³	ChemAxon
Number of Rings	2	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

163195425

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione (NP0196415)

MOL for NP0196415 (2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione)

3D MOL for NP0196415 (2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione)

3D SDF for NP0196415 (2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione)

3D-SDF for NP0196415 (2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione)

PDB for NP0196415 (2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione)

3D PDB for NP0196415 (2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione)

SMILES for NP0196415 (2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione)

INCHI for NP0196415 (2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione)

Structure for NP0196415 (2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione)

3D Structure for NP0196415 (2-methyl-3-[(2e,7r,9e,13e,17e,21e,25z,29e,33e)-3,7,10,14,18,22,26,30,34-nonamethylhexatriaconta-2,9,13,17,21,25,29,33-octaen-1-yl]naphthalene-1,4-dione)