NP-MRD: Showing NP-Card for (1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate (NP0175614)

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Record Information

Version

2.0

Created at

2022-09-03 13:07:29 UTC

Updated at

2022-09-03 13:07:30 UTC

NP-MRD ID

NP0175614

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032215072D          

 48 54  0  0  1  0            999 V2000
    4.4307    3.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    3.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6201    1.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9082    2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101107  0  0  0  0  0  0  0  0999 V2000
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 11 61  1  0
 11 62  1  0
 12 63  1  1
 13 64  1  1
 14 65  1  1
 19 66  1  0
 20 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 26 71  1  0
 26 72  1  0
 26 73  1  0
 27 74  1  0
 43 95  1  6
 44 96  1  6
 45 97  1  1
 47 98  1  0
 47 99  1  0
 47100  1  0
 48101  1  1
 36 83  1  0
 36 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
 39 88  1  0
 39 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
 33 81  1  1
 34 82  1  0
 32 79  1  0
 32 80  1  0
 29 75  1  1
 31 76  1  0
 31 77  1  0
 31 78  1  0
M  END


  Mrv1652309032215072D          

 48 54  0  0  1  0            999 V2000
    4.4307    3.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062    3.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1480    3.2437    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
    5.4638    2.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9082    2.9628    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
    5.2155    0.8136    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
    4.3065    0.0960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566   -0.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5719   -1.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -2.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311   -3.6954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -4.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0596   -2.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -2.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -2.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1519   -1.5659    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
    2.3721   -0.3633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -1.2563    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  1  0  0  0  0  0  0  0  0  0
    0.2773   -0.5369    0.0000 O   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
   -0.3095    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1540    0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3974    1.6097    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
    0.4152    3.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    4.2824    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
    0.3502    2.7713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5233    2.9153    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  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 18 27  1  0  0  0  0
 28 12  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 40  1  6  0  0  0
 28 43  1  0  0  0  0
 44 43  1  1  0  0  0
  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 48 45  1  1  0  0  0
 28 48  1  0  0  0  0
 35 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0175614

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

> <INCHI_IDENTIFIER>
InChI=1S/C36H53NO11/c1-9-37-17-33(18-41-3)23(38)14-24(44-6)36-20-15-34(40)25(45-7)16-35(47-10-2,27(30(36)37)28(46-8)29(33)36)26(20)31(34)48-32(39)19-11-12-21(42-4)22(13-19)43-5/h11-13,20,23-31,38,40H,9-10,14-18H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34-,35-,36+/m1/s1

> <INCHI_KEY>
YIVSWIKKWQABGU-NOCIJHQZSA-N

> <FORMULA>
C36H53NO11

> <MOLECULAR_WEIGHT>
675.816

> <EXACT_MASS>
675.361861531

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.90986643313164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,14-dihydroxy-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 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
0.39054081066666657

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.504683824519606

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.853540653180918

> <JCHEM_PKA_STRONGEST_BASIC>
10.152845526492841

> <JCHEM_POLAR_SURFACE_AREA>
134.61

> <JCHEM_REFRACTIVITY>
173.98229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,14-dihydroxy-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 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       8.271   7.383   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.732   7.432   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.876   6.055   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      10.199   4.174   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.029   5.531   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       9.736   1.519   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       8.039   0.179   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.334  -0.777   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.746  -0.161   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.162  -2.307   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.401  -3.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.229  -4.752   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.817  -5.368   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.645  -6.898   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.233  -7.514   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.578  -4.453   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.166  -5.069   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.927  -4.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.750  -2.923   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.645   2.606   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.918   1.031   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.428  -0.678   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.350  -2.345   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.884  -0.136   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.390   0.338   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.518  -1.002   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.985   1.881   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.578   1.174   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.154   1.533   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.609   3.005   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.365   3.341   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       1.449   4.628   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       0.775   6.418   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.221   7.994   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.007   4.453   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.101   4.766   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.199   4.135   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.654   5.173   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.977   5.442   0.000  0.00  0.00           C+0
HETATM   48  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   44                                             
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   28                                                  
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   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   18                                                       
CONECT   28   12   29   43   48                                             
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39   48                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   28   44                                                  
CONECT   44   43    4   45                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   28   35                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₃NO₁₁

Average Mass

675.8160 Da

Monoisotopic Mass

675.36186 Da

IUPAC Name

(1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-ethoxy-11-ethyl-5,14-dihydroxy-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 3,4-dimethoxybenzoate

Traditional Name

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

InChI Identifier

InChI=1S/C36H53NO11/c1-9-37-17-33(18-41-3)23(38)14-24(44-6)36-20-15-34(40)25(45-7)16-35(47-10-2,27(30(36)37)28(46-8)29(33)36)26(20)31(34)48-32(39)19-11-12-21(42-4)22(13-19)43-5/h11-13,20,23-31,38,40H,9-10,14-18H2,1-8H3/t20-,23-,24+,25+,26-,27+,28+,29-,30-,31-,33+,34-,35-,36+/m1/s1

InChI Key

YIVSWIKKWQABGU-NOCIJHQZSA-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

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	2.52	ALOGPS
logP	0.39	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	10.15	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.61 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	173.98 m³·mol⁻¹	ChemAxon
Polarizability	73.91 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,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate (NP0175614)

MOL for NP0175614 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D MOL for NP0175614 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D SDF for NP0175614 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D-SDF for NP0175614 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

PDB for NP0175614 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D PDB for NP0175614 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

SMILES for NP0175614 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

INCHI for NP0175614 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

Structure for NP0175614 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)

3D Structure for NP0175614 ((1s,2r,3r,4r,5s,6s,8r,9r,10r,13r,14r,16s,17s,18r)-8-ethoxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl 3,4-dimethoxybenzoate)