NP-MRD: Showing NP-Card for 4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate (NP0164815)

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Record Information

Version

2.0

Created at

2022-09-02 23:45:57 UTC

Updated at

2022-09-02 23:45:57 UTC

NP-MRD ID

NP0164815

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate

Description

4,5,19,20-Tetramethoxy-10,25-dimethyl-2,17-dioxa-10λ⁵,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]Hexatriaconta-1(30),3(36),4,6,13,15,18(33),19,21,28,31,34-dodecaen-10-one belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. 4,5,19,20-Tetramethoxy-10,25-dimethyl-2,17-dioxa-10λ⁵,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]Hexatriaconta-1(30),3(36),4,6,13,15,18(33),19,21,28,31,34-dodecaen-10-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520552D          

 47 53  0  0  0  0            999 V2000
   11.1105    6.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    5.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4502    4.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0210    4.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010    3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3971    2.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1966    1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4011    1.7268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2065    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7832    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4879    1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0968    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    0.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779   -0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8276   -0.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7076    1.7213    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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  3 39  1  0  0  0  0
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  5 42  2  0  0  0  0
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 25 45  2  0  0  0  0
 15 46  1  0  0  0  0
 46 47  2  0  0  0  0
 12 47  1  0  0  0  0
M  CHG  2  28   1  30  -1
M  END

     RDKit          3D

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 44 83  1  0
 44 84  1  0
M  CHG  2  39   1  41  -1
M  END


  Mrv1533004231520552D          

 47 53  0  0  0  0            999 V2000
   11.1105    6.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6810    5.5687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4502    4.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0210    4.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8010    3.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3971    2.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1966    1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4011    1.7268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2065    0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7832    2.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4879    1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0968    1.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8052    0.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    0.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1229    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8601    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212   -0.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779   -0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583    0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -0.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    2.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    3.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1074    3.3487    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7452    4.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    3.8413    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7254    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3294    3.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    3.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2969    4.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1249    4.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    4.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603    4.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3857    3.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6485    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0874    5.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3307    5.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9822    3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4117    3.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5954    3.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5264    1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3836    0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2116    0.3723    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  2  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 38 42  1  0  0  0  0
  5 42  2  0  0  0  0
 10 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  2  0  0  0  0
 33 44  1  0  0  0  0
 31 45  1  0  0  0  0
 17 45  1  0  0  0  0
 25 45  2  0  0  0  0
 15 46  1  0  0  0  0
 46 47  2  0  0  0  0
 12 47  1  0  0  0  0
M  CHG  2  28   1  30  -1
M  END
> <DATABASE_ID>
NP0164815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C(CC4=CC=C(OC5=C(OC)C(OC)=CC6=C5C(CC5=CC=C(OC3=C1OC)C=C5)[N+](C)([O-])CC6)C=C4)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C38H42N2O7/c1-39-17-15-25-21-31(42-3)35(44-5)37-33(25)29(39)19-23-7-11-28(12-8-23)47-38-34-26(22-32(43-4)36(38)45-6)16-18-40(2,41)30(34)20-24-9-13-27(46-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3

> <INCHI_KEY>
BJIBONWGTYBODI-UHFFFAOYSA-N

> <FORMULA>
C38H42N2O7

> <MOLECULAR_WEIGHT>
638.761

> <EXACT_MASS>
638.2992017

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.35112266541302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
5.353887451333334

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.077910240955806

> <JCHEM_PKA_STRONGEST_BASIC>
7.93494839097566

> <JCHEM_POLAR_SURFACE_AREA>
81.68

> <JCHEM_REFRACTIVITY>
182.15949999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate

> <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      20.740  11.507   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      21.805  10.395   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      21.374   8.916   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.439   7.794   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.028   6.261   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.141   5.147   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.767   3.633   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      21.282   3.223   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      20.919   1.727   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.129   4.288   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.001   3.145   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.711   2.187   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.638   3.305   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.114   2.987   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.570   1.528   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.970   1.852   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.429   2.416   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.939   0.931   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.986  -0.198   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.532  -1.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.442   0.558   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.011  -0.921   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.076  -2.033   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.377   1.680   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.788   3.213   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.675   4.328   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.049   5.841   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       9.534   6.251   0.000  0.00  0.00           N+1
HETATM   29  C   UNK     0       8.858   7.634   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.769   7.170   0.000  0.00  0.00           O-1
HETATM   31  C   UNK     0      10.687   5.186   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.815   6.330   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.105   7.287   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.621   8.779   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.167   9.088   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.246   7.946   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      17.846   7.622   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.387   7.059   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.877   8.544   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.830   9.673   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.284  11.144   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.500   5.870   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.702   6.488   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.178   6.170   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.316   3.604   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.649   0.386   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.195   0.695   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   42                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   45                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38    3   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   38    5   10                                                  
CONECT   43   36   44                                                       
CONECT   44   43   33                                                       
CONECT   45   31   17   25                                                  
CONECT   46   15   47                                                       
CONECT   47   46   12                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₂N₂O₇

Average Mass

638.7610 Da

Monoisotopic Mass

638.29920 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C(CC4=CC=C(OC5=C(OC)C(OC)=CC6=C5C(CC5=CC=C(OC3=C1OC)C=C5)[N+](C)([O-])CC6)C=C4)N(C)CC2

InChI Identifier

InChI=1S/C38H42N2O7/c1-39-17-15-25-21-31(42-3)35(44-5)37-33(25)29(39)19-23-7-11-28(12-8-23)47-38-34-26(22-32(43-4)36(38)45-6)16-18-40(2,41)30(34)20-24-9-13-27(46-37)14-10-24/h7-14,21-22,29-30H,15-20H2,1-6H3

InChI Key

BJIBONWGTYBODI-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 diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Trialkyl amine oxide
Tertiary amine
Tertiary aliphatic amine
N-oxide
Oxacycle
Azacycle
Trisubstituted n-oxide
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Amine
Organopnictogen compound
Organic zwitterion
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	4.01	ALOGPS
logP	5.35	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	7.93	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	81.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	182.16 m³·mol⁻¹	ChemAxon
Polarizability	69.35 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	No	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

158882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate (NP0164815)

MOL for NP0164815 (4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate)

3D MOL for NP0164815 (4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate)

3D SDF for NP0164815 (4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate)

3D-SDF for NP0164815 (4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate)

PDB for NP0164815 (4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate)

3D PDB for NP0164815 (4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate)

SMILES for NP0164815 (4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate)

INCHI for NP0164815 (4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate)

Structure for NP0164815 (4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate)

3D Structure for NP0164815 (4,5,19,20-tetramethoxy-10,25-dimethyl-2,17-dioxa-10,25-diazaheptacyclo[26.2.2.2¹³,¹⁶.1³,⁷.1¹⁸,²².0¹¹,³⁶.0²⁶,³³]hexatriaconta-1(30),3,5,7(36),13,15,18,20,22(33),28,31,34-dodecaen-10-ium-10-olate)