NP-MRD: Showing NP-Card for 11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0312643)

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Record Information

Version

2.0

Created at

2022-09-11 09:36:25 UTC

Updated at

2022-09-11 09:36:26 UTC

NP-MRD ID

NP0312643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate

Description

109333-61-1 Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom. 11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate is found in Aconitum hemsleyanum. Based on a literature review very few articles have been published on 109333-61-1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112211362D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309112211362D          

 45 51  0  0  0  0            999 V2000
    0.8009   -3.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -2.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484   -1.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871   -0.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0947    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553    0.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    0.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801    0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    1.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058    1.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451    2.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    0.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310   -0.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2673   -0.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875   -1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0507   -2.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0889   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2746   -1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -2.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960    1.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987    2.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4835    1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    0.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2656    0.4541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4629   -0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8781    0.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0857    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -1.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -1.5023    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
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 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
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 32 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
  5 44  1  0  0  0  0
 15 44  1  0  0  0  0
 40 45  1  0  0  0  0
  3 45  1  0  0  0  0
 15 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(COC)C3C(OC)C4C1C3(C1CC3(O)C(OC(=O)C5=CC=C(OC)C=C5)C1C4(CC3OC)OC)C(CC2O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C34H49NO10/c1-8-35-16-31(17-39-2)21(36)13-22(41-4)34-20-14-32(38)23(42-5)15-33(44-7,25(28(34)35)26(43-6)27(31)34)24(20)29(32)45-30(37)18-9-11-19(40-3)12-10-18/h9-12,20-29,36,38H,8,13-17H2,1-7H3

> <INCHI_KEY>
OFXAETWIISXNGM-UHFFFAOYSA-N

> <FORMULA>
C34H49NO10

> <MOLECULAR_WEIGHT>
631.763

> <EXACT_MASS>
631.335646782

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.8719004951075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_LOGP>
0.19140412166666604

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.504685141665945

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.853582466226005

> <JCHEM_PKA_STRONGEST_BASIC>
10.173406802649943

> <JCHEM_POLAR_SURFACE_AREA>
125.38000000000002

> <JCHEM_REFRACTIVITY>
162.77049999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       1.495  -6.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.020  -4.712   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.770  -2.925   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.723  -1.600   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.397  -0.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.177   0.501   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.783   0.280   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.727   1.497   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.035   2.838   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.491   2.414   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.937   3.982   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.832  -0.031   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.430  -2.435   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.295  -3.780   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.157  -4.443   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.054  -5.781   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.363   1.459   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.513   2.562   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.144   4.058   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.992   2.134   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.102   3.200   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.582   2.772   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.950   1.276   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.429   0.848   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      15.797  -0.648   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.839   0.210   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.360   0.638   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.935  -3.489   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.702  -3.647   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.343  -2.804   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9   44                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   44   45                                             
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20   28                                             
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   27   40                                             
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   16   28                                                  
CONECT   28   27   18   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   32                                                       
CONECT   40   24   41   45                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41    5   15                                                  
CONECT   45   40    3   15                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₉NO₁₀

Average Mass

631.7630 Da

Monoisotopic Mass

631.33565 Da

IUPAC Name

11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

Traditional Name

11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

CCN1CC2(COC)C3C(OC)C4C1C3(C1CC3(O)C(OC(=O)C5=CC=C(OC)C=C5)C1C4(CC3OC)OC)C(CC2O)OC

InChI Identifier

InChI=1S/C34H49NO10/c1-8-35-16-31(17-39-2)21(36)13-22(41-4)34-20-14-32(38)23(42-5)15-33(44-7,25(28(34)35)26(43-6)27(31)34)24(20)29(32)45-30(37)18-9-11-19(40-3)12-10-18/h9-12,20-29,36,38H,8,13-17H2,1-7H3

InChI Key

OFXAETWIISXNGM-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
Aconitum hemsleyanum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aconitane-type diterpenoid alkaloids. These are alkaloid diterpenoids with a structure based on the hexacyclic aconitane skeleton. These compounds have no oxygen functionality at the C7 atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Aconitane-type diterpenoid alkaloids

Alternative Parents

Substituents

Aconitane-type diterpenoid alkaloid
P-methoxybenzoic acid or derivatives
Benzoate ester
Quinolidine
Alkaloid or derivatives
Benzoic acid or derivatives
Anisole
Methoxybenzene
Phenoxy compound
Benzoyl
Phenol ether
Azepane
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Piperidine
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
Tertiary aliphatic amine
Carboxylic acid ester
Tertiary amine
Secondary alcohol
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Amine
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.19	ChemAxon
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	10.17	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.38 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	162.77 m³·mol⁻¹	ChemAxon
Polarizability	67.87 Å³	ChemAxon
Number of Rings	7	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

160055

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

184067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate (NP0312643)

MOL for NP0312643 (11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D MOL for NP0312643 (11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D SDF for NP0312643 (11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D-SDF for NP0312643 (11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

PDB for NP0312643 (11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D PDB for NP0312643 (11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

SMILES for NP0312643 (11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

INCHI for NP0312643 (11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

Structure for NP0312643 (11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)

3D Structure for NP0312643 (11-ethyl-5,14-dihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 4-methoxybenzoate)