NP-MRD: Showing NP-Card for 8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate (NP0183045)

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Record Information

Version

2.0

Created at

2022-09-03 21:53:08 UTC

Updated at

2022-09-03 21:53:08 UTC

NP-MRD ID

NP0183045

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate

Description

8-(Acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-11-en-4-yl 4-methoxybenzoate belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. 8-(Acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadec-11-en-4-yl 4-methoxybenzoate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231514512D          

 43 49  0  0  0  0            999 V2000
   -0.7018    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    0.8978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3653   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1981    1.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1720    1.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3003   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 43  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004231514512D          

 43 49  0  0  0  0            999 V2000
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    3.5029    0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -1.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410   -1.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -1.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -2.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -2.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4113   -2.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945   -3.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8801    0.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5825    0.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0221    0.4520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482    2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    3.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    3.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2529    4.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0475    4.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6374    2.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323    2.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -1.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1052   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764   -2.1177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -2.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5627   -1.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -1.5556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -1.1829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -0.8053    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
  8  9  1  0  0  0  0
  7 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
 14 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  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 33  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  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
  4 38  1  0  0  0  0
 10 38  1  0  0  0  0
 34 39  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
  4 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0183045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COCC12CCC(OC)C34C5CC6C(OC(=O)C7=CC=C(OC)C=C7)C5C(CC6OC)(OC(C)=O)C(C(OC)C13)C4N=C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H43NO9/c1-17(35)43-32-14-22(39-4)20-13-21(24(32)26(20)42-30(36)18-7-9-19(38-3)10-8-18)33-23(40-5)11-12-31(16-37-2)15-34-29(33)25(32)27(41-6)28(31)33/h7-10,15,20-29H,11-14,16H2,1-6H3

> <INCHI_KEY>
OSEQXWIIKWMXMK-UHFFFAOYSA-N

> <FORMULA>
C33H43NO9

> <MOLECULAR_WEIGHT>
597.705

> <EXACT_MASS>
597.293781969

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.36683975118879

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
1.588726536666666

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.030490494690391

> <JCHEM_POLAR_SURFACE_AREA>
111.11000000000001

> <JCHEM_REFRACTIVITY>
153.95249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -1.310   3.100   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.897   1.676   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.915   0.400   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.682  -0.164   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.820   1.430   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.236   2.151   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.463   1.106   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.054   2.698   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.647   4.292   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.409  -0.607   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.044   0.067   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.539   1.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.027  -0.368   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.412  -1.983   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.170  -2.952   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.662  -2.457   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.715  -4.157   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.712  -5.407   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.234  -5.176   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.150  -6.840   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.930  -0.939   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.243   0.297   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.554   1.478   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.141   1.921   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.241   0.844   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.524   3.413   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.423   4.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.806   5.982   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.289   6.396   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.672   7.888   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.155   8.302   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.390   5.319   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.007   3.827   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.958  -2.880   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.063  -2.261   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.823  -3.953   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.328  -5.506   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.152  -0.597   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.917  -2.476   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       1.168  -2.904   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.172  -1.653   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.091  -2.208   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      11.527  -1.503   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   38   41                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   38   39                                             
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15   42                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21   34                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   11   22                                                  
CONECT   22   21   13   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   26                                                       
CONECT   34   16   35   39                                                  
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35    4   10                                                  
CONECT   39   34   10   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40    4                                                       
CONECT   42   14   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Value	Source
8-(Acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadec-11-en-4-yl 4-methoxybenzoic acid	Generator
8-(Acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoic acid	Generator

Chemical Formula

C₃₃H₄₃NO₉

Average Mass

597.7050 Da

Monoisotopic Mass

597.29378 Da

IUPAC Name

8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate

Traditional Name

8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COCC12CCC(OC)C34C5CC6C(OC(=O)C7=CC=C(OC)C=C7)C5C(CC6OC)(OC(C)=O)C(C(OC)C13)C4N=C2

InChI Identifier

InChI=1S/C33H43NO9/c1-17(35)43-32-14-22(39-4)20-13-21(24(32)26(20)42-30(36)18-7-9-19(38-3)10-8-18)33-23(40-5)11-12-31(16-37-2)15-34-29(33)25(32)27(41-6)28(31)33/h7-10,15,20-29H,11-14,16H2,1-6H3

InChI Key

OSEQXWIIKWMXMK-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 p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

P-methoxybenzoic acid or derivatives
Benzoate ester
Phenoxy compound
Anisole
Benzoyl
Methoxybenzene
Phenol ether
Alkyl aryl ether
Azepine
Tetrahydropyridine
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Azacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Imine
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
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	3.37	ALOGPS
logP	1.59	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	6.03	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.11 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	153.95 m³·mol⁻¹	ChemAxon
Polarizability	63.37 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate (NP0183045)

MOL for NP0183045 (8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate)

3D MOL for NP0183045 (8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate)

3D SDF for NP0183045 (8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate)

3D-SDF for NP0183045 (8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate)

PDB for NP0183045 (8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate)

3D PDB for NP0183045 (8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate)

SMILES for NP0183045 (8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate)

INCHI for NP0183045 (8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate)

Structure for NP0183045 (8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate)

3D Structure for NP0183045 (8-(acetyloxy)-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadec-11-en-4-yl 4-methoxybenzoate)