NP-MRD: Showing NP-Card for n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid (NP0171141)

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Record Information

Version

2.0

Created at

2022-09-03 07:32:17 UTC

Updated at

2022-09-03 07:32:17 UTC

NP-MRD ID

NP0171141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid

Description

N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}benzenecarboximidic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid is found in Buxus sempervirens. N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl}benzenecarboximidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514392D          

 38 43  0  0  0  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END

     RDKit          3D

 88 93  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004191514392D          

 38 43  0  0  0  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4372   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635    1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    1.9784    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 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
 30 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)CCC(NC(=O)C1=CC=CC=C1)C4(C)CO)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H50N2O3/c1-21(35(5)6)27-23(37)18-31(4)25-13-12-24-29(2,20-36)26(34-28(38)22-10-8-7-9-11-22)14-15-32(24)19-33(25,32)17-16-30(27,31)3/h7-11,21,23-27,36-37H,12-20H2,1-6H3,(H,34,38)

> <INCHI_KEY>
FTHZYAMPYHOOTQ-UHFFFAOYSA-N

> <FORMULA>
C33H50N2O3

> <MOLECULAR_WEIGHT>
522.774

> <EXACT_MASS>
522.382143478

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
62.43079465031175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzamide

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
3.8631633033333332

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.006961826224206

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.51635651811474

> <JCHEM_PKA_STRONGEST_BASIC>
9.770133559868704

> <JCHEM_POLAR_SURFACE_AREA>
72.8

> <JCHEM_REFRACTIVITY>
152.1954999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.816  -0.682   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.365   2.538   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.834   5.164   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.873   3.444   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.396   1.996   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.912   1.725   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.905   2.902   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.382   4.350   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.866   4.621   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      12.741   5.119   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.321   3.693   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   25                                             
CONECT    8    7                                                            
CONECT    9    7   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   15   17                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15                                                            
CONECT   17   13   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   12   21   22                                             
CONECT   21   20   22                                                       
CONECT   22   21    9   20   23                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    3    7   26                                             
CONECT   26   25                                                            
CONECT   27   17   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36    2   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   86    0
END

View in JSmol

Synonyms

Value	Source
N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl}benzenecarboximidate	Generator
N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidate	Generator

Chemical Formula

C₃₃H₅₀N₂O₃

Average Mass

522.7740 Da

Monoisotopic Mass

522.38214 Da

IUPAC Name

N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzamide

Traditional Name

N-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzamide

CAS Registry Number

Not Available

SMILES

CC(C1C(O)CC2(C)C3CCC4C5(CC35CCC12C)CCC(NC(=O)C1=CC=CC=C1)C4(C)CO)N(C)C

InChI Identifier

InChI=1S/C33H50N2O3/c1-21(35(5)6)27-23(37)18-31(4)25-13-12-24-29(2,20-36)26(34-28(38)22-10-8-7-9-11-22)14-15-32(24)19-33(25,32)17-16-30(27,31)3/h7-11,21,23-27,36-37H,12-20H2,1-6H3,(H,34,38)

InChI Key

FTHZYAMPYHOOTQ-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

Species Name	Source	Reference
Buxus sempervirens	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
22-azasteroid
9(beta),19-cyclo-4,4-14(alpha)-trimethyl-5(alpha)-pregnane-skeleton
Steroidal alkaloid
Hydroxysteroid
16-hydroxysteroid
Azasteroid
Steroid
Benzamide
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Cyclic alcohol
Amino acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Carboxamide group
Carboxylic acid derivative
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Amine
Organonitrogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Primary 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	4.35	ALOGPS
logP	3.86	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.52	ChemAxon
pKa (Strongest Basic)	9.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	72.8 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	152.2 m³·mol⁻¹	ChemAxon
Polarizability	62.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

12302202

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid (NP0171141)

MOL for NP0171141 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid)

3D MOL for NP0171141 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid)

3D SDF for NP0171141 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid)

3D-SDF for NP0171141 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid)

PDB for NP0171141 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid)

3D PDB for NP0171141 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid)

SMILES for NP0171141 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid)

INCHI for NP0171141 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid)

Structure for NP0171141 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid)

3D Structure for NP0171141 (n-{15-[1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl}benzenecarboximidic acid)