NP-MRD: Showing NP-Card for 16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate (NP0212059)

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Record Information

Version

2.0

Created at

2022-09-05 10:35:55 UTC

Updated at

2022-09-05 10:35:55 UTC

NP-MRD ID

NP0212059

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate

Description

16-[(3-Hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]Tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate belongs to the class of organic compounds known as epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]Octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges. Based on a literature review very few articles have been published on 16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]Tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052212352D          

 48 53  0  0  0  0            999 V2000
   -7.2194    7.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132    7.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3621    7.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    8.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    7.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2434    8.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    7.4283    0.0000 O   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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M  END

     RDKit          3D

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 29 75  1  1
 33 76  1  0
 33 77  1  0
 34 78  1  6
 35 79  1  0
 36 80  1  0
 36 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  0
 39 87  1  0
 40 88  1  0
 40 89  1  0
 40 90  1  0
 41 91  1  6
 48 92  1  6
M  END


  Mrv1652309052212352D          

 48 53  0  0  0  0            999 V2000
   -7.2194    7.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5132    7.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7908    7.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845    7.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621    7.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    8.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    7.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    7.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    8.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    7.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    7.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    9.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    9.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618    8.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755    7.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    6.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    6.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    5.5163    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3629    5.8217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6963    5.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    4.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    2.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    2.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    2.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6929    3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    2.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8363    3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    2.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9797    3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    3.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    3.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    4.7832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    5.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6800    5.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    5.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    6.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938    6.5460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    7.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  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
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 29 41  1  0  0  0  0
 24 41  1  0  0  0  0
 41 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 19 43  1  0  0  0  0
 43 44  2  0  0  0  0
 22 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 19 47  1  0  0  0  0
 47 48  1  0  0  0  0
 17 48  1  0  0  0  0
 12 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0212059

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)CC(=O)OC1C=COC=C2CC34SSC5(CC6=COC=CC(OC(=O)CC(O)CCCCC)C6N5C3=O)C(=O)N4C12

> <INCHI_IDENTIFIER>
InChI=1S/C34H44N2O10S2/c1-3-5-7-9-23(37)15-27(39)45-25-11-13-43-19-21-17-33-32(42)36-30-22(18-34(36,48-47-33)31(41)35(33)29(21)25)20-44-14-12-26(30)46-28(40)16-24(38)10-8-6-4-2/h11-14,19-20,23-26,29-30,37-38H,3-10,15-18H2,1-2H3

> <INCHI_KEY>
KSMQCJNGMSYVJZ-UHFFFAOYSA-N

> <FORMULA>
C34H44N2O10S2

> <MOLECULAR_WEIGHT>
704.85

> <EXACT_MASS>
704.243737973

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.26759847493332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,21}]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate

> <JCHEM_LOGP>
3.7922382046666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.301108921073034

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.699048929745071

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987654780260804

> <JCHEM_POLAR_SURFACE_AREA>
152.14000000000001

> <JCHEM_REFRACTIVITY>
179.15980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,21}]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.476  13.656   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.158  14.452   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.809  13.709   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.491  14.505   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.143  13.761   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.824  14.557   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.855  16.097   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.476  13.814   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.157  14.610   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.188  16.149   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -2.809  13.866   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.491  14.662   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.636  16.195   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.528  17.265   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.999  17.065   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.795  15.747   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.261  14.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.089  12.969   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.236  11.613   0.000  0.00  0.00           C+0
HETATM   20  S   UNK     0       0.609  10.297   0.000  0.00  0.00           S+0
HETATM   21  S   UNK     0      -0.677  10.867   0.000  0.00  0.00           S+0
HETATM   22  C   UNK     0      -1.300   9.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.224   8.248   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.451   6.887   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.013   5.453   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.243   4.119   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.280   3.890   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.409   4.937   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.293   6.473   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.627   7.243   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.961   6.473   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.961   4.933   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.294   7.243   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.628   6.473   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.628   4.933   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.962   7.243   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.296   6.473   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.629   7.243   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.963   6.473   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.297   7.243   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.021   7.341   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       0.288   8.929   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.685   9.939   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.136   9.423   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.765  11.196   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.220  11.699   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0      -0.362  12.219   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      -0.201  13.820   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   48                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   48                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   43   47                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   42   45                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   29   24   42                                                  
CONECT   42   41   22   43                                                  
CONECT   43   42   19   44                                                  
CONECT   44   43                                                            
CONECT   45   22   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   19   48                                                  
CONECT   48   47   17   12                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
16-[(3-Hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0,.0,.0,.0,]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoic acid	Generator

Chemical Formula

C₃₄H₄₄N₂O₁₀S₂

Average Mass

704.8500 Da

Monoisotopic Mass

704.24374 Da

IUPAC Name

16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,21}]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate

Traditional Name

16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{15,21}]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate

CAS Registry Number

Not Available

SMILES

CCCCCC(O)CC(=O)OC1C=COC=C2CC34SSC5(CC6=COC=CC(OC(=O)CC(O)CCCCC)C6N5C3=O)C(=O)N4C12

InChI Identifier

InChI=1S/C34H44N2O10S2/c1-3-5-7-9-23(37)15-27(39)45-25-11-13-43-19-21-17-33-32(42)36-30-22(18-34(36,48-47-33)31(41)35(33)29(21)25)20-44-14-12-26(30)46-28(40)16-24(38)10-8-6-4-2/h11-14,19-20,23-26,29-30,37-38H,3-10,15-18H2,1-2H3

InChI Key

KSMQCJNGMSYVJZ-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 epipolythiodioxopiperazines. Epipolythiodioxopiperazines are compounds containing an epipolythiodioxopiperazine moiety, which consists of a 2,3-dithia-5,7-diazabicyclo[2.2.2]Octane-6,8-dione ring system. One distinct characteristics of Epipolythiodioxopiperazines is the presence of unique di- or polysulfide bridges.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Epipolythiodioxopiperazines

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Epipolythiodioxopiperazine
Beta-hydroxy acid
Fatty acid ester
N-alkylpiperazine
Dithiazinane
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Carboxylic acid ester
Secondary alcohol
Lactam
Organic disulfide
Carboxylic acid derivative
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.79	ChemAxon
pKa (Strongest Acidic)	14.7	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.14 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	179.16 m³·mol⁻¹	ChemAxon
Polarizability	73.27 Å³	ChemAxon
Number of Rings	6	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

163066113

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate (NP0212059)

MOL for NP0212059 (16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate)

3D MOL for NP0212059 (16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate)

3D SDF for NP0212059 (16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate)

3D-SDF for NP0212059 (16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate)

PDB for NP0212059 (16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate)

3D PDB for NP0212059 (16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate)

SMILES for NP0212059 (16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate)

INCHI for NP0212059 (16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate)

Structure for NP0212059 (16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate)

3D Structure for NP0212059 (16-[(3-hydroxyoctanoyl)oxy]-2,13-dioxo-8,19-dioxa-23,24-dithia-3,14-diazahexacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0¹⁵,²¹]tetracosa-6,9,17,20-tetraen-5-yl 3-hydroxyoctanoate)