NP-MRD: Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0301728)

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Record Information

Version

2.0

Created at

2022-09-10 14:51:50 UTC

Updated at

2022-09-10 14:51:51 UTC

NP-MRD ID

NP0301728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate is found in Aconitum chasmanthum.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216512D          

 43 49  0  0  1  0            999 V2000
    4.3519    4.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    3.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    3.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1442    2.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4631    2.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1974    0.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.0904   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  9 11  1  0  0  0  0
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 43 40  1  1  0  0  0
 30 43  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309102216512D          

 43 49  0  0  1  0            999 V2000
    4.3519    4.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9767    2.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    1.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4631    2.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    1.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1974    0.7286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5622    0.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    1.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2422    1.5380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9124    0.8453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4872    0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873   -0.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600   -1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494   -2.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -2.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    1.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0989    0.5523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2575   -0.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893   -1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446    0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    1.0075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2802    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7504   -0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    1.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7762    2.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    3.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805    4.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6111    2.3856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1971    2.5531    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1780    2.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2332    2.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6345    2.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558    1.3283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 24 12  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 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
 38 35  1  6  0  0  0
 24 38  1  0  0  0  0
 39 38  1  1  0  0  0
  4 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 43 40  1  1  0  0  0
 30 43  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCO[C@]12C[C@H](OC)[C@@]3(O)C[C@H]([C@@H]1[C@H]3OC(=O)C1=CC=CC=C1)[C@@]13[C@H]4[C@@H]2[C@H](OC)[C@@H]1[C@@](COC)(CC[C@@H]3OC)CN4CC

> <INCHI_IDENTIFIER>
InChI=1S/C34H49NO8/c1-7-35-18-31(19-38-3)15-14-22(39-4)34-21-16-32(37)23(40-5)17-33(42-8-2,25(28(34)35)26(41-6)27(31)34)24(21)29(32)43-30(36)20-12-10-9-11-13-20/h9-13,21-29,37H,7-8,14-19H2,1-6H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32-,33-,34+/m1/s1

> <INCHI_KEY>
DEHLDAIYGWHTOY-XPRNNXKWSA-N

> <FORMULA>
C34H49NO8

> <MOLECULAR_WEIGHT>
599.765

> <EXACT_MASS>
599.345817542

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
66.76614609986267

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

> <JCHEM_LOGP>
2.009488415

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.864514910862543

> <JCHEM_PKA_STRONGEST_BASIC>
10.479945381434035

> <JCHEM_POLAR_SURFACE_AREA>
95.92000000000002

> <JCHEM_REFRACTIVITY>
159.58399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-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                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       8.124   7.494   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.584   7.455   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.818   6.049   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.869   4.366   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.423   4.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.624   3.706   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.198   4.157   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.977   5.542   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.192   2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.702   1.360   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.649   0.804   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.183   1.868   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.052   2.871   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.303   1.578   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.376   0.182   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.502  -0.944   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.990  -0.546   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.103  -2.432   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.192  -3.521   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.793  -5.008   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.306  -5.407   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.217  -4.318   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.616  -2.830   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.645   2.606   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.918   1.031   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.214  -0.713   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.833  -2.186   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.884  -0.136   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.390   0.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.985   1.881   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.523   1.067   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.401  -0.353   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.671  -1.709   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.365   3.341   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       1.449   4.628   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.631   6.312   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.084   7.928   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.007   4.453   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.101   4.766   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.199   4.135   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.435   4.797   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.184   5.052   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.344   2.480   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   13   39                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11   14                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12    4   14                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   12   25   38   43                                             
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34   43                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   30   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   24   39                                                  
CONECT   39   38    4   40                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   30   24                                                  
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₉NO₈

Average Mass

599.7650 Da

Monoisotopic Mass

599.34582 Da

IUPAC Name

(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

Traditional Name

(1S,2R,3R,4R,5S,6S,8R,9R,10R,13S,16S,17R,18R)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^{2,5}.0^{1,10}.0^{3,8}.0^{13,17}]nonadecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

CCO[C@]12C[C@H](OC)[C@@]3(O)C[C@H]([C@@H]1[C@H]3OC(=O)C1=CC=CC=C1)[C@@]13[C@H]4[C@@H]2[C@H](OC)[C@@H]1[C@@](COC)(CC[C@@H]3OC)CN4CC

InChI Identifier

InChI=1S/C34H49NO8/c1-7-35-18-31(19-38-3)15-14-22(39-4)34-21-16-32(37)23(40-5)17-33(42-8-2,25(28(34)35)26(41-6)27(31)34)24(21)29(32)43-30(36)20-12-10-9-11-13-20/h9-13,21-29,37H,7-8,14-19H2,1-6H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,31+,32-,33-,34+/m1/s1

InChI Key

DEHLDAIYGWHTOY-XPRNNXKWSA-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 chasmanthum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	2.01	ChemAxon
pKa (Strongest Acidic)	12.86	ChemAxon
pKa (Strongest Basic)	10.48	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.92 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	159.58 m³·mol⁻¹	ChemAxon
Polarizability	66.77 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate (NP0301728)

MOL for NP0301728 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D MOL for NP0301728 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D SDF for NP0301728 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D-SDF for NP0301728 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

PDB for NP0301728 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D PDB for NP0301728 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

SMILES for NP0301728 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

INCHI for NP0301728 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

Structure for NP0301728 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)

3D Structure for NP0301728 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13s,16s,17r,18r)-8-ethoxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate)