NP-MRD: Showing NP-Card for 18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0204202)

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Record Information

Version

2.0

Created at

2022-09-04 23:50:13 UTC

Updated at

2022-09-04 23:50:14 UTC

NP-MRD ID

NP0204202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Description

18-(Acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl benzoate 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. Based on a literature review very few articles have been published on 18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]Nonadecan-4-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052201502D          

 41 47  0  0  0  0            999 V2000
    0.6798   -3.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -2.5418    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
   -0.0384    0.2779    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
    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
    2.5566    1.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    2.0805    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
    4.7071   -1.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5786   -1.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3673   -1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2275   -1.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -1.1915    0.0000 O   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
  5  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
  9 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
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 19 20  1  0  0  0  0
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 13 23  1  0  0  0  0
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 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
  5 40  1  0  0  0  0
 12 40  1  0  0  0  0
 34 41  1  0  0  0  0
  3 41  1  0  0  0  0
 12 41  1  0  0  0  0
M  END

     RDKit          3D

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   -3.3872   -2.2474    2.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4251   -3.1141   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1393   -1.7321   -1.9148 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309052201502D          

 41 47  0  0  0  0            999 V2000
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    2.3106    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4310   -0.2387    0.0000 C   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
    5.5786   -1.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2733   -0.6396    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
    3.2954   -2.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307   -3.1259    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
    4.7145    0.7256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4649    1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    1.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8935    1.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5980    0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784   -0.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8543   -0.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1498   -0.1186    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
    0.6333   -1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -1.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -2.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6103   -1.1915    0.0000 O   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
  5  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
  9 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
 16 19  1  0  0  0  0
 19 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
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 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
 28 33  1  0  0  0  0
 20 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
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
  5 40  1  0  0  0  0
 12 40  1  0  0  0  0
 34 41  1  0  0  0  0
  3 41  1  0  0  0  0
 12 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1CC2(C)CCC(OC)C34C5CC6C(OC(=O)C7=CC=CC=C7)C5C(CC6OC)(OC)C(C(OC(C)=O)C23)C14

> <INCHI_IDENTIFIER>
InChI=1S/C33H45NO7/c1-7-34-17-31(3)14-13-23(38-5)33-21-15-20-22(37-4)16-32(39-6,25(29(33)34)27(28(31)33)40-18(2)35)24(21)26(20)41-30(36)19-11-9-8-10-12-19/h8-12,20-29H,7,13-17H2,1-6H3

> <INCHI_KEY>
LSOJZRZHOZOMMR-UHFFFAOYSA-N

> <FORMULA>
C33H45NO7

> <MOLECULAR_WEIGHT>
567.723

> <EXACT_MASS>
567.319602793

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
61.77660831065462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_LOGP>
2.8994118619999987

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.425148712161933

> <JCHEM_POLAR_SURFACE_AREA>
83.53

> <JCHEM_REFRACTIVITY>
151.4679

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <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       1.269  -6.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.004  -4.745   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      -0.072   0.519   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830   1.388   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.331   1.821   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.313   0.627   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.772   2.261   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.484   3.884   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.923  -0.980   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.383  -0.182   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.740   0.873   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.271  -0.446   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.787  -2.024   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.413  -2.123   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.710  -1.194   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.633  -3.120   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.113  -2.739   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.151  -4.431   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.964  -5.835   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.266  -1.186   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.469   0.198   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.800   1.355   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.201   2.120   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.238   3.659   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.516   1.318   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.868   2.056   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.183   1.255   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.146  -0.285   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.795  -1.023   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.480  -0.221   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.419  -3.175   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.536  -2.541   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.182  -3.654   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.425  -3.588   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.249  -4.889   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.139  -2.224   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.704  -0.854   0.000  0.00  0.00           C+0
HETATM   41  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   41                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   40                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   40   41                                             
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   23   34                                             
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   13   24                                                  
CONECT   24   23   15   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   20   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35    5   12                                                  
CONECT   41   34    3   12                                                  
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Value	Source
18-(Acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl benzoic acid	Generator

Chemical Formula

C₃₃H₄₅NO₇

Average Mass

567.7230 Da

Monoisotopic Mass

567.31960 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1CC2(C)CCC(OC)C34C5CC6C(OC(=O)C7=CC=CC=C7)C5C(CC6OC)(OC)C(C(OC(C)=O)C23)C14

InChI Identifier

InChI=1S/C33H45NO7/c1-7-34-17-31(3)14-13-23(38-5)33-21-15-20-22(37-4)16-32(39-6,25(29(33)34)27(28(31)33)40-18(2)35)24(21)26(20)41-30(36)19-11-9-8-10-12-19/h8-12,20-29H,7,13-17H2,1-6H3

InChI Key

LSOJZRZHOZOMMR-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 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
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Monocyclic benzene moiety
Benzenoid
Piperidine
Dicarboxylic acid or derivatives
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Organic nitrogen compound
Carbonyl group
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Organonitrogen compound
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

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

163104944

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0204202)

MOL for NP0204202 (18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D MOL for NP0204202 (18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D SDF for NP0204202 (18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D-SDF for NP0204202 (18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

PDB for NP0204202 (18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D PDB for NP0204202 (18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

SMILES for NP0204202 (18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

INCHI for NP0204202 (18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

Structure for NP0204202 (18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D Structure for NP0204202 (18-(acetyloxy)-11-ethyl-6,8,16-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)