NP-MRD: Showing NP-Card for (1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0207953)

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Record Information

Version

2.0

Created at

2022-09-05 04:45:46 UTC

Updated at

2022-09-05 04:45:46 UTC

NP-MRD ID

NP0207953

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate

Description

(1R,2S,3S,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-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. (1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate is found in Delphinium pentagynum. Based on a literature review very few articles have been published on (1R,2S,3S,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-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


  Mrv1652309052206452D          

 39 45  0  0  1  0            999 V2000
    0.0045    1.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -0.0965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6588   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975   -1.5822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0494   -2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0658   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -2.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2651   -1.9996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0736   -2.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555   -1.1386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7448   -0.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3214    0.0376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3008    0.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6701   -0.0539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2286   -0.1963    0.0000 C   0  0  1  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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 15  1  1  0  0  0
  5 18  1  0  0  0  0
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 13 19  1  0  0  0  0
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 22 23  1  6  0  0  0
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 11 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  1  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052206452D          

 39 45  0  0  1  0            999 V2000
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   -1.5410    0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -1.2058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2286   -0.1963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3636    0.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    0.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610   -0.5791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5170   -0.3904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9842    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5644   -2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378   -1.5663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5062   -2.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -1.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9548   -1.7699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7217   -2.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -2.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3468   -3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0028   -4.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814   -4.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -3.6465    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  6  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  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12  3  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 15  1  1  0  0  0
  5 18  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 11 27  1  0  0  0  0
 27 28  1  6  0  0  0
 29 27  1  1  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207953

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]2[C@H](OC)[C@@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H41NO8/c1-5-31-15-26(2)12-11-19(32)29-22(26)23(38-4)30(36,25(29)31)28(35)14-18(37-3)17-13-27(29,34)21(28)20(17)39-24(33)16-9-7-6-8-10-16/h6-10,17-23,25,32,34-36H,5,11-15H2,1-4H3/t17-,18+,19+,20+,21+,22-,23+,25+,26+,27+,28-,29-,30-/m1/s1

> <INCHI_KEY>
AERFHMRAWNYRFJ-MKVYURIUSA-N

> <FORMULA>
C30H41NO8

> <MOLECULAR_WEIGHT>
543.657

> <EXACT_MASS>
543.283217284

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.893416530025235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-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>
0.15658726100000137

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.55496272608005

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.179245930872172

> <JCHEM_PKA_STRONGEST_BASIC>
9.097331322879942

> <JCHEM_POLAR_SURFACE_AREA>
128.92000000000002

> <JCHEM_REFRACTIVITY>
140.02719999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-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       0.008   3.122   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.569   1.581   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.182  -0.180   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.230  -1.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.555  -2.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.959  -3.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.123  -4.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.379  -4.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.361  -3.733   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.871  -4.616   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.970  -2.125   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.390  -0.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.467   0.070   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.428   1.698   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.584  -0.564   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.251  -0.101   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.877   0.161   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.751  -2.251   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.160  -0.366   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.412   1.252   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.680   0.015   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.834  -1.081   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.432  -0.729   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.304   0.610   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.318  -2.659   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.787  -3.979   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.431  -2.924   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.812  -4.699   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.314  -1.920   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.516  -3.304   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.947  -4.300   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.532  -4.151   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.174  -2.751   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.423  -5.407   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.956  -5.263   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.847  -6.519   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.205  -7.919   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.672  -8.063   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.781  -6.807   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   18                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18   27                                             
CONECT   12   11    3   13                                                  
CONECT   13   12   14   15   19                                             
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15    5   11                                                  
CONECT   19   13   20   21   29                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   11   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   19   30                                                  
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   90    0
END

View in JSmol

Synonyms

Value	Source
(1R,2S,3S,4S,5R,6S,8R,9S,10S,13R,16S,17R,18S)-11-Ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-4-yl benzoic acid	Generator

Chemical Formula

C₃₀H₄₁NO₈

Average Mass

543.6570 Da

Monoisotopic Mass

543.28322 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]2[C@H](OC)[C@@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@]4(O)[C@@H]1[C@H]2OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C30H41NO8/c1-5-31-15-26(2)12-11-19(32)29-22(26)23(38-4)30(36,25(29)31)28(35)14-18(37-3)17-13-27(29,34)21(28)20(17)39-24(33)16-9-7-6-8-10-16/h6-10,17-23,25,32,34-36H,5,11-15H2,1-4H3/t17-,18+,19+,20+,21+,22-,23+,25+,26+,27+,28-,29-,30-/m1/s1

InChI Key

AERFHMRAWNYRFJ-MKVYURIUSA-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
Delphinium pentagynum	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
Benzoate ester
Quinolidine
Benzoic acid or derivatives
Alkaloid or derivatives
Benzoyl
Azepane
Monocyclic benzene moiety
Piperidine
Benzenoid
Cyclic alcohol
Tertiary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Carboxylic acid ester
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxide
Amine
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organonitrogen compound
Organic oxygen 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

163094384

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0207953)

MOL for NP0207953 ((1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D MOL for NP0207953 ((1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D SDF for NP0207953 ((1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D-SDF for NP0207953 ((1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

PDB for NP0207953 ((1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D PDB for NP0207953 ((1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

SMILES for NP0207953 ((1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

INCHI for NP0207953 ((1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

Structure for NP0207953 ((1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D Structure for NP0207953 ((1r,2s,3s,4s,5r,6s,8r,9s,10s,13r,16s,17r,18s)-11-ethyl-2,8,9,16-tetrahydroxy-6,18-dimethoxy-13-methyl-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)