NP-MRD: Showing NP-Card for (2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione (NP0293279)

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Record Information

Version

2.0

Created at

2022-09-10 01:12:54 UTC

Updated at

2022-09-10 01:12:55 UTC

NP-MRD ID

NP0293279

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

Description

(2E,4E,8Z,10E,12E,14E,16E,18E)-1,20-bis[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione is found in Asparagus falcatus. Based on a literature review very few articles have been published on (2E,4E,8Z,10E,12E,14E,16E,18E)-1,20-bis[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102203122D          

 44 45  0  0  1  0            999 V2000
   -9.6302   10.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 21 71  1  0
 22 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  6
 40 92  1  0
 41 93  1  0
 41 94  1  0
 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
M  END


  Mrv1652309102203122D          

 44 45  0  0  1  0            999 V2000
   -9.6302   10.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8851   11.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6921   11.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2441   10.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9892    9.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5412    9.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3482    9.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2863    8.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8383    7.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5834    7.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7764    6.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1354    6.4910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.6874    7.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4679    6.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7229    5.2215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2380    4.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5479    5.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8028    6.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6115    5.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3612    6.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3331   11.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5880   12.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0360   13.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2909   13.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7389   14.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9319   14.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9938   15.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4418   15.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6967   16.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1447   17.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3377   17.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3996   18.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8476   18.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1025   19.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5505   20.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9095   19.6836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6546   20.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9957   18.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8027   18.6916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1383   17.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2152   19.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6632   20.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2088   20.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4165   20.8064    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 25 27  1  0  0  0  0
 27 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
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  6  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293279

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C/C(/C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t33-,34-,39+,40+/m1/s1

> <INCHI_KEY>
GVOIABOMXKDDGU-RTNWBDIUSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
72.67478100881047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6Z,8Z,10E,12E,14E,16E,18E)-1,20-bis[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

> <JCHEM_LOGP>
8.660098275333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.508280971174297

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.906220979846335

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
194.97680000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6Z,8Z,10E,12E,14E,16E,18E)-1,20-bis[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.976  19.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -18.452  20.768   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.959  21.088   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -20.989  19.944   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -20.513  18.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.544  17.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.050  17.655   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.068  15.870   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.098  14.726   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.622  13.261   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0     -20.116  12.941   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0     -22.653  12.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -23.683  13.261   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.407  11.211   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -21.883   9.747   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -20.978   8.501   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0     -23.423   9.747   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -23.899  11.211   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -25.408  10.907   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -24.941  12.345   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.422  21.912   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.898  23.377   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -16.867  24.522   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.343  25.986   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.313  27.131   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.806  26.810   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.788  28.595   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -15.758  29.740   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -16.234  31.204   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -15.203  32.349   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.697  32.029   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -15.679  33.813   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.649  34.958   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.125  36.422   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -14.094  37.567   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -16.631  36.743   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.155  38.207   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.792  35.211   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -18.298  34.891   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -18.925  33.484   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -19.068  36.225   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.038  37.369   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -19.056  38.524   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.577  38.839   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   12   19   20                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38   42                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   36   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₄

Average Mass

600.8840 Da

Monoisotopic Mass

600.41786 Da

IUPAC Name

(2E,4E,6Z,8Z,10E,12E,14E,16E,18E)-1,20-bis[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

Traditional Name

(2E,4E,6Z,8Z,10E,12E,14E,16E,18E)-1,20-bis[(1R,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

CAS Registry Number

Not Available

SMILES

C/C(/C=C\C=C(/C)\C=C\C(=O)[C@]1(C)C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)[C@]1(C)C[C@H](O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t33-,34-,39+,40+/m1/s1

InChI Key

GVOIABOMXKDDGU-RTNWBDIUSA-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

Species Name	Source	Reference
Asparagus falcatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cyclopentanol
Alpha,beta-unsaturated ketone
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	8.66	ChemAxon
pKa (Strongest Acidic)	14.91	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	194.98 m³·mol⁻¹	ChemAxon
Polarizability	72.67 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

163016184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione (NP0293279)

MOL for NP0293279 ((2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

3D MOL for NP0293279 ((2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

3D SDF for NP0293279 ((2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

3D-SDF for NP0293279 ((2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

PDB for NP0293279 ((2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

3D PDB for NP0293279 ((2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

SMILES for NP0293279 ((2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

INCHI for NP0293279 ((2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

Structure for NP0293279 ((2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)

3D Structure for NP0293279 ((2e,4e,6z,8z,10e,12e,14e,16e,18e)-1,20-bis[(1r,4r)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione)