NP-MRD: Showing NP-Card for n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid (NP0213643)

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Record Information

Version

2.0

Created at

2022-09-05 12:41:31 UTC

Updated at

2022-09-05 12:41:31 UTC

NP-MRD ID

NP0213643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid

Description

N-[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-7-[(acetyloxy)methyl]-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[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-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid is found in Buxus sempervirens. Based on a literature review very few articles have been published on N-[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-7-[(acetyloxy)methyl]-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-6-yl]benzenecarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052214412D          

 41 46  0  0  1  0            999 V2000
   -0.2743   -4.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052214412D          

 41 46  0  0  1  0            999 V2000
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   -0.9918   -2.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -2.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4327   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271   -0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    0.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392   -0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6317   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6974    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 41 40  1  1  0  0  0
  6 41  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0213643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35C(=O)C[C@]12C)CC[C@H](N=C(O)C1=CC=CC=C1)[C@]4(C)COC(C)=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H50N2O4/c1-22(37(6)7)25-15-17-32(4)27-14-13-26-31(3,21-41-23(2)38)28(36-30(40)24-11-9-8-10-12-24)16-18-34(26)20-35(27,34)29(39)19-33(25,32)5/h8-12,22,25-28H,13-21H2,1-7H3,(H,36,40)/t22-,25+,26-,27-,28-,31+,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
PNQBFAHMYRZNDC-UYOCFAOYSA-N

> <FORMULA>
C35H50N2O4

> <MOLECULAR_WEIGHT>
562.795

> <EXACT_MASS>
562.377058098

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
66.22158636400474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-7-[(acetyloxy)methyl]-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]benzenecarboximidic acid

> <JCHEM_LOGP>
4.402857213740282

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
19.838403688746364

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.351840565785912

> <JCHEM_PKA_STRONGEST_BASIC>
9.62461934463967

> <JCHEM_POLAR_SURFACE_AREA>
79.2

> <JCHEM_REFRACTIVITY>
160.9912

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-7-[(acetyloxy)methyl]-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.512  -7.615   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.516  -6.075   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.851  -5.308   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.816  -5.302   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.812  -3.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.674  -4.434   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.365  -2.082   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.357  -0.905   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.834   0.544   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.873  -1.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.396  -2.624   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.912  -2.895   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.905  -1.718   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.382  -0.270   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.866   0.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.230   1.628   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.635   2.137   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      12.741   0.499   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.686   1.715   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.321  -0.927   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   41                                             
CONECT    7    6                                                            
CONECT    8    6    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18    8   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   41                                             
CONECT   21   20   22                                                       
CONECT   22   21   20   23   38                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   36                                             
CONECT   27   26                                                            
CONECT   28   26   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   28   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   26   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   22   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40    6   20                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Value	Source
N-[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-7-[(Acetyloxy)methyl]-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0,.0,.0,]octadecan-6-yl]benzenecarboximidate	Generator

Chemical Formula

C₃₅H₅₀N₂O₄

Average Mass

562.7950 Da

Monoisotopic Mass

562.37706 Da

IUPAC Name

N-[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-7-[(acetyloxy)methyl]-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]benzenecarboximidic acid

Traditional Name

N-[(1R,3R,6S,7R,8R,11S,12S,15S,16R)-7-[(acetyloxy)methyl]-15-[(1S)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]benzenecarboximidic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35C(=O)C[C@]12C)CC[C@H](N=C(O)C1=CC=CC=C1)[C@]4(C)COC(C)=O)N(C)C

InChI Identifier

InChI=1S/C35H50N2O4/c1-22(37(6)7)25-15-17-32(4)27-14-13-26-31(3,21-41-23(2)38)28(36-30(40)24-11-9-8-10-12-24)16-18-34(26)20-35(27,34)29(39)19-33(25,32)5/h8-12,22,25-28H,13-21H2,1-7H3,(H,36,40)/t22-,25+,26-,27-,28-,31+,32-,33+,34+,35-/m0/s1

InChI Key

PNQBFAHMYRZNDC-UYOCFAOYSA-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
Oxosteroid
11-oxosteroid
Azasteroid
Steroid
Alkaloid or derivatives
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Ketone
Tertiary aliphatic amine
Tertiary amine
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.4	ChemAxon
pKa (Strongest Acidic)	8.35	ChemAxon
pKa (Strongest Basic)	9.62	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.2 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	160.99 m³·mol⁻¹	ChemAxon
Polarizability	66.22 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	Yes	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

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METLIN ID

Not Available

PubChem Compound

162907814

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid (NP0213643)

MOL for NP0213643 (n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid)

3D MOL for NP0213643 (n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid)

3D SDF for NP0213643 (n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid)

3D-SDF for NP0213643 (n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid)

PDB for NP0213643 (n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid)

3D PDB for NP0213643 (n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid)

SMILES for NP0213643 (n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid)

INCHI for NP0213643 (n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid)

Structure for NP0213643 (n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid)

3D Structure for NP0213643 (n-[(1r,3r,6s,7r,8r,11s,12s,15s,16r)-7-[(acetyloxy)methyl]-15-[(1s)-1-(dimethylamino)ethyl]-7,12,16-trimethyl-18-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl]benzenecarboximidic acid)