NP-MRD: Showing NP-Card for (10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate (NP0289814)

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Record Information

Version

2.0

Created at

2022-09-09 20:11:25 UTC

Updated at

2022-09-09 20:11:25 UTC

NP-MRD ID

NP0289814

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate

Description

(10S,18S)-5,12,24-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]Heptacosa-1(24),2(7),3,5,8(27),11,13,15,22,25-decaen-14-yl acetate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. Based on a literature review very few articles have been published on (10S,18S)-5,12,24-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]Heptacosa-1(24),2(7),3,5,8(27),11,13,15,22,25-decaen-14-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092222112D          

 53 59  0  0  1  0            999 V2000
   -3.9874   -3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6661   -2.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7603   -2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025   -2.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -2.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727   -1.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079   -0.7707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7757   -1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503   -1.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    0.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    0.6929    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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 37 38  1  6  0  0  0
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  9 53  2  0  0  0  0
  5 53  1  0  0  0  0
M  END

     RDKit          3D

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 36 27  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  6 57  1  0
  7 58  1  0
  8 59  1  0
 53 90  1  0
 11 60  1  0
 11 61  1  0
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 15 63  1  0
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 19 68  1  0
 24 69  1  0
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 33 75  1  0
 33 76  1  0
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 35 78  1  0
 37 79  1  6
 38 80  1  0
 38 81  1  0
 40 82  1  0
 44 83  1  0
 44 84  1  0
 44 85  1  0
 46 86  1  0
 50 87  1  0
 50 88  1  0
 50 89  1  0
M  END


  Mrv1652309092222112D          

 53 59  0  0  1  0            999 V2000
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    2.3834    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1344   -0.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5165   -1.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -2.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -3.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -3.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355   -4.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -5.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -5.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -5.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -2.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -0.0443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1868    0.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6935    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3462    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911    0.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4036    1.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984    1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    2.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -1.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3815   -2.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203   -2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3668   -3.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1836   -2.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8196   -0.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954   -1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  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  1  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  2  0  0  0  0
 17 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 36  1  0  0  0  0
 12 36  1  0  0  0  0
 14 37  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 47 52  2  0  0  0  0
 39 52  1  0  0  0  0
 10 52  1  0  0  0  0
  9 53  2  0  0  0  0
  5 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0289814

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC=CC(=C1)[C@]12CC3=CN(CCC4=CC=C(C(OC(C)=O)=C4)C4=CC=C(OC(C)=O)C=C34)[C@H]1CC1=CC(OC(C)=O)=CC(OC(C)=O)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C42H37NO10/c1-23(44)49-32-8-6-7-31(18-32)42-21-30-22-43(40(42)17-29-16-34(51-25(3)46)20-39(41(29)42)53-27(5)48)14-13-28-9-11-36(38(15-28)52-26(4)47)35-12-10-33(19-37(30)35)50-24(2)45/h6-12,15-16,18-20,22,40H,13-14,17,21H2,1-5H3/t40-,42+/m0/s1

> <INCHI_KEY>
ARKVXWVJBPDDTA-DUAROTRBSA-N

> <FORMULA>
C42H37NO10

> <MOLECULAR_WEIGHT>
715.755

> <EXACT_MASS>
715.241746395

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
74.19668428837771

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,18S)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1^{8,19}.0^{2,7}.0^{10,18}.0^{11,16}]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate

> <JCHEM_LOGP>
5.402069158

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.644372903016722

> <JCHEM_POLAR_SURFACE_AREA>
134.74

> <JCHEM_REFRACTIVITY>
203.2419

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(10S,18S)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1^{8,19}.0^{2,7}.0^{10,18}.0^{11,16}]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.443  -7.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.806  -5.710   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.364  -6.198   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.843  -4.122   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.153  -3.868   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.485  -5.255   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.949  -5.371   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.081  -4.099   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.749  -2.711   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.881  -1.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.448  -2.969   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.467  -2.703   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.197  -1.347   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.764   0.183   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.513   1.294   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.030   1.558   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.449   0.960   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.805   0.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.851  -1.309   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.541  -2.119   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.185  -1.389   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.847  -2.626   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.381  -1.685   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.164  -0.195   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.964  -1.874   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.139   0.151   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.191  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.805  -5.262   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.890  -6.501   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.360  -6.327   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.000  -7.968   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.210  -9.591   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.501 -10.512   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.149 -10.785   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.745  -4.915   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.661  -3.677   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.151  -0.083   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.215   1.031   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.603   0.363   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.028   0.947   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.246   0.005   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.637   0.924   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.220   2.443   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.704   3.009   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.496   3.862   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.040  -1.521   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.615  -2.105   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.446  -3.782   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.011  -5.017   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.285  -6.735   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.809  -4.576   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.397  -1.163   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.285  -2.596   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   53                                                  
CONECT   10    9   11   37   52                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   37                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   17                                                       
CONECT   27   20   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36                                                       
CONECT   36   35   27   12                                                  
CONECT   37   14   10   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   52                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   47   39   10                                                  
CONECT   53    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Value	Source
(10S,18S)-5,12,24-Tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1,.0,.0,.0,]heptacosa-1(24),2(7),3,5,8(27),11,13,15,22,25-decaen-14-yl acetic acid	Generator

Chemical Formula

C₄₂H₃₇NO₁₀

Average Mass

715.7550 Da

Monoisotopic Mass

715.24175 Da

IUPAC Name

(10S,18S)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1^{8,19}.0^{2,7}.0^{10,18}.0^{11,16}]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate

Traditional Name

(10S,18S)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1^{8,19}.0^{2,7}.0^{10,18}.0^{11,16}]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC=CC(=C1)[C@]12CC3=CN(CCC4=CC=C(C(OC(C)=O)=C4)C4=CC=C(OC(C)=O)C=C34)[C@H]1CC1=CC(OC(C)=O)=CC(OC(C)=O)=C21

InChI Identifier

InChI=1S/C42H37NO10/c1-23(44)49-32-8-6-7-31(18-32)42-21-30-22-43(40(42)17-29-16-34(51-25(3)46)20-39(41(29)42)53-27(5)48)14-13-28-9-11-36(38(15-28)52-26(4)47)35-12-10-33(19-37(30)35)50-24(2)45/h6-12,15-16,18-20,22,40H,13-14,17,21H2,1-5H3/t40-,42+/m0/s1

InChI Key

ARKVXWVJBPDDTA-DUAROTRBSA-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 pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Phenol ester
Indane
Phenoxy compound
Aralkylamine
Tetrahydropyridine
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Enamine
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen 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
logP	5.4	ChemAxon
pKa (Strongest Basic)	7.64	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	134.74 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	203.24 m³·mol⁻¹	ChemAxon
Polarizability	74.2 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

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

162885338

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate (NP0289814)

MOL for NP0289814 ((10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate)

3D MOL for NP0289814 ((10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate)

3D SDF for NP0289814 ((10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate)

3D-SDF for NP0289814 ((10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate)

PDB for NP0289814 ((10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate)

3D PDB for NP0289814 ((10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate)

SMILES for NP0289814 ((10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate)

INCHI for NP0289814 ((10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate)

Structure for NP0289814 ((10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate)

3D Structure for NP0289814 ((10s,18s)-5,12,14-tris(acetyloxy)-10-[3-(acetyloxy)phenyl]-19-azahexacyclo[20.2.2.1⁸,¹⁹.0²,⁷.0¹⁰,¹⁸.0¹¹,¹⁶]heptacosa-1(25),2,4,6,8(27),11,13,15,22(26),23-decaen-24-yl acetate)