NP-MRD: Showing NP-Card for 8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol (NP0175745)

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Record Information

Version

2.0

Created at

2022-09-03 13:17:11 UTC

Updated at

2022-09-03 13:17:11 UTC

NP-MRD ID

NP0175745

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol

Description

8,19-Bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position. 8,19-Bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]Hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511222D          

 45 47  0  0  0  0            999 V2000
    2.4031   -8.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2931   -7.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -7.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -7.3182    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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 45 97  1  0
 42 94  1  0
 44 95  1  0
M  END


  Mrv1533004241511222D          

 45 47  0  0  0  0            999 V2000
    2.4031   -8.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997   -7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -7.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -7.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -7.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3091   -7.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8976   -6.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -7.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -7.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -8.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -9.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0410   -9.5746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -9.5746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544   -5.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -5.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -5.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6452   -4.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -4.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2344   -4.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3827   -5.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -6.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0565   -2.9021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8135   -2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0600   -2.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3953   -2.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9838   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983   -3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4127   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272   -3.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -3.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561   -3.0687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -4.3062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -4.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543   -4.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -5.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398   -6.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -6.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3206   -5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253   -4.1303    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
  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
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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
 29 30  1  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
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175745

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C(O)C(C)CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C1)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C36H52Cl4O5/c1-22-9-3-5-11-26(14-8-16-33(39)40)35-30(43)20-27(21-31(35)44)36(45)23(2)10-4-6-12-25(13-7-15-32(37)38)34-28(41)18-24(17-22)19-29(34)42/h18-23,25-26,32-33,36,41-45H,3-17H2,1-2H3

> <INCHI_KEY>
WKPXZZKUCLAECJ-UHFFFAOYSA-N

> <FORMULA>
C36H52Cl4O5

> <MOLECULAR_WEIGHT>
706.61

> <EXACT_MASS>
704.2568856

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
77.58879696452979

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol

> <ALOGPS_LOGP>
7.34

> <JCHEM_LOGP>
11.682605858333332

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.006409623660838

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.414194073484444

> <JCHEM_PKA_STRONGEST_BASIC>
-3.16285330504403

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
190.1373

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.486 -15.024   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.546 -13.804   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.140 -14.559   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.547 -14.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.033 -14.455   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.444 -13.661   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.542 -12.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.876 -13.253   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.876 -14.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.210 -15.563   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.210 -17.103   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -7.543 -17.873   0.000  0.00  0.00          Cl+0
HETATM   13 Cl   UNK     0      -4.876 -17.873   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -4.022 -10.915   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.205  -9.851   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.660 -10.355   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.938  -8.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.460  -7.729   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.304  -8.787   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.581 -10.308   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.380 -11.271   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.614  -6.350   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.839  -5.417   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.518  -5.177   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.458  -3.957   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.112  -4.421   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.480  -4.209   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.061  -4.526   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.471  -5.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.570  -6.498   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.903  -5.728   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.237  -6.498   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.571  -5.728   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.904  -6.498   0.000  0.00  0.00           C+0
HETATM   35 Cl   UNK     0      12.238  -5.728   0.000  0.00  0.00          Cl+0
HETATM   36 Cl   UNK     0      10.904  -8.038   0.000  0.00  0.00          Cl+0
HETATM   37  C   UNK     0       6.049  -8.066   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.233  -9.129   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.688  -8.625   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.965 -10.671   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.488 -11.252   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.641 -12.630   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.332 -10.194   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.609  -8.673   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.407  -7.710   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   30   38   44                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41    2                                                       
CONECT   43   41   44                                                       
CONECT   44   43   37   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂Cl₄O₅

Average Mass

706.6100 Da

Monoisotopic Mass

704.25689 Da

IUPAC Name

8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol

Traditional Name

8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol

CAS Registry Number

Not Available

SMILES

CC1CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C=C2O)C(O)C(C)CCCCC(CCCC(Cl)Cl)C2=C(O)C=C(C1)C=C2O

InChI Identifier

InChI=1S/C36H52Cl4O5/c1-22-9-3-5-11-26(14-8-16-33(39)40)35-30(43)20-27(21-31(35)44)36(45)23(2)10-4-6-12-25(13-7-15-32(37)38)34-28(41)18-24(17-22)19-29(34)42/h18-23,25-26,32-33,36,41-45H,3-17H2,1-2H3

InChI Key

WKPXZZKUCLAECJ-UHFFFAOYSA-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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

1-hydroxy-4-unsubstituted benzenoids

Direct Parent

1-hydroxy-4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Alcohol
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	7.34	ALOGPS
logP	11.68	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	9.41	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	101.15 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	190.14 m³·mol⁻¹	ChemAxon
Polarizability	77.59 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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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

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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 8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol (NP0175745)

MOL for NP0175745 (8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

3D MOL for NP0175745 (8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

3D SDF for NP0175745 (8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

3D-SDF for NP0175745 (8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

PDB for NP0175745 (8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

3D PDB for NP0175745 (8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

SMILES for NP0175745 (8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

INCHI for NP0175745 (8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

Structure for NP0175745 (8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)

3D Structure for NP0175745 (8,19-bis(4,4-dichlorobutyl)-3,14-dimethyltricyclo[18.2.2.2⁹,¹²]hexacosa-1(22),9,11,20,23,25-hexaene-2,10,21,24,26-pentol)