NP-MRD: Showing NP-Card for (1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate (NP0286232)

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Record Information

Version

2.0

Created at

2022-09-09 14:43:20 UTC

Updated at

2022-09-09 14:43:20 UTC

NP-MRD ID

NP0286232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate

Description

(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. (1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate is found in Arnica montana. Based on a literature review very few articles have been published on (1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092216432D          

 76 77  0  0  1  0            999 V2000
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M  END


  Mrv1652309092216432D          

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   12.1460    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    0.5091    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
  -13.4770   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0073   -1.6002    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
  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  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  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  1  0  0  0  0
 50 51  1  6  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
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 50 69  1  0  0  0  0
 69 70  1  0  0  0  0
 46 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 23 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 73 76  1  0  0  0  0
 19 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+

> <INCHI_KEY>
XACHQDDXHDTRLX-YSZSEHOFSA-N

> <FORMULA>
C72H116O4

> <MOLECULAR_WEIGHT>
1045.716

> <EXACT_MASS>
1044.887362215

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
192

> <JCHEM_AVERAGE_POLARIZABILITY>
140.58950184727257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate

> <JCHEM_LOGP>
22.192751850666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.741231015513359

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
342.1336

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate

> <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                                  
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HETATM    2  C   UNK     0     -40.010 -20.020   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -40.010 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -38.677 -17.710   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -38.677 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -37.343 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -37.343 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -36.009 -13.090   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -36.009 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -34.676 -10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -34.676  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -33.342  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -33.342  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -29.341  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0     -30.675  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -29.341  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -29.341  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -28.007   0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -28.007   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -26.674  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -25.340   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -24.006  -0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -22.673   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -22.673   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.005   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -17.338   0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.338   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.004  -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  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.003   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.336   0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.667   3.080   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.338   5.390   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      20.005   5.390   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      21.339   4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      22.673   5.390   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.611   0.950   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -2.057   0.950   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -26.674  -1.540   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -25.157  -1.273   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -26.147  -2.987   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -28.007  -2.310   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   76                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   73                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   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   70                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   69                                                  
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   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   50   70                                                       
CONECT   70   69   46   71   72                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   23   74   75   76                                             
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   73   19                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

View in JSmol

Synonyms

Value	Source
(1S)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-(Hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoic acid	Generator

Chemical Formula

C₇₂H₁₁₆O₄

Average Mass

1045.7160 Da

Monoisotopic Mass

1044.88736 Da

IUPAC Name

(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H]1CC(C)=C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C2=C(C)C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C1

InChI Identifier

InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66+

InChI Key

XACHQDDXHDTRLX-YSZSEHOFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Arnica montana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic 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	22.19	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	342.13 m³·mol⁻¹	ChemAxon
Polarizability	140.59 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

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

162990998

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate (NP0286232)

MOL for NP0286232 ((1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate)

3D MOL for NP0286232 ((1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate)

3D SDF for NP0286232 ((1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate)

3D-SDF for NP0286232 ((1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate)

PDB for NP0286232 ((1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate)

3D PDB for NP0286232 ((1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate)

SMILES for NP0286232 ((1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate)

INCHI for NP0286232 ((1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate)

Structure for NP0286232 ((1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate)

3D Structure for NP0286232 ((1r)-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-18-[(4s)-4-(hexadecanoyloxy)-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-yl hexadecanoate)