NP-MRD: Showing NP-Card for (1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate (NP0202483)

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Record Information

Version

2.0

Created at

2022-09-04 21:42:24 UTC

Updated at

2022-09-04 21:42:24 UTC

NP-MRD ID

NP0202483

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate

Description

(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]Tetracosa-9,20-dien-8-yl hexanoate 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 (1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]Tetracosa-9,20-dien-8-yl hexanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042223422D          

 40 47  0  0  1  0            999 V2000
   14.3730    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6464    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9448    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2181    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5165    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7898    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    2.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0882    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615    1.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6599    1.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1223    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5559    1.8210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9755    2.3437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4644    2.9175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    3.4393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3550    4.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    3.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    4.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1092    3.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3904    4.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0916    5.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6540    6.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6273    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    4.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106    2.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083    2.2228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6099    2.6568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3115    3.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3365    2.2662    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
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 29 28  1  1  0  0  0
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 18 30  1  0  0  0  0
 30 31  1  6  0  0  0
 16 31  1  1  0  0  0
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 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  1  0  0  0
  9 40  1  0  0  0  0
 38 40  1  0  0  0  0
M  END

     RDKit          3D

 72 79  0  0  0  0  0  0  0  0999 V2000
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   -8.1616   -1.4327    0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0550   -0.3121    0.5794 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    0.2843    1.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    0.8469    2.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9601   -1.4876    0.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.5411   -3.1979   -0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7754   -2.0828   -1.3236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6471    3.3753    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9939    3.7090    0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1792    3.0583    1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309042223422D          

 40 47  0  0  1  0            999 V2000
   14.3730    1.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6464    1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9448    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2181    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5165    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7898    1.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    2.3095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0882    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3615    1.4415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.1179    3.0812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1267    2.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    2.6763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5468    3.0964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3217    2.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6273    1.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    1.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7989    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    4.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106    2.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9083    2.2228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6099    2.6568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3115    3.0908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3365    2.2662    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  6  0  0  0
 16 31  1  1  0  0  0
 31 32  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  2  0  0  0  0
 16 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 13 36  1  1  0  0  0
 37 36  1  6  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 40 39  1  1  0  0  0
  9 40  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0202483

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(=O)CCC)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N2O8S2/c1-3-5-6-8-18(32)36-16-10-14-12-28-26(34)29-19-13(9-15(21-23(19)37-21)35-17(31)7-4-2)11-27(29,39-40-28)25(33)30(28)20(14)24-22(16)38-24/h9-10,15-16,19-24H,3-8,11-12H2,1-2H3/t15-,16-,19-,20-,21-,22-,23+,24+,27+,28+/m0/s1

> <INCHI_KEY>
DNLICDSRATXNKO-FMTJUTPSSA-N

> <FORMULA>
C28H32N2O8S2

> <MOLECULAR_WEIGHT>
588.69

> <EXACT_MASS>
588.160008346

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
61.71484974075774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{5,7}.0^{15,21}.0^{16,18}]tetracosa-9,20-dien-8-yl hexanoate

> <JCHEM_LOGP>
3.3343370886666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.935643871878082

> <JCHEM_POLAR_SURFACE_AREA>
118.27999999999999

> <JCHEM_REFRACTIVITY>
144.51039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{5,7}.0^{15,21}.0^{16,18}]tetracosa-9,20-dien-8-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      26.830   2.204   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.473   2.933   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.164   2.123   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.807   2.853   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.497   2.042   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.141   2.772   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      20.094   4.311   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      18.831   1.962   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.475   2.691   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.165   1.881   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.809   2.610   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.295   2.196   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.238   3.399   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0      11.154   4.375   0.000  0.00  0.00           S+0
HETATM   15  S   UNK     0      12.067   5.446   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      10.972   6.420   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.996   7.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.471   7.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.129   8.076   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.804   7.291   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.462   8.047   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.446   9.587   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.771  10.371   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.104  10.343   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.087  11.883   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.746  12.639   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.820   5.752   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.837   4.212   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.162   4.996   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.487   5.780   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.934   5.072   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      10.504   3.446   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.597   2.201   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.691   6.395   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.588   7.647   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      13.273   4.759   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      14.762   4.149   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.072   4.959   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.382   5.769   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.428   4.230   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   40                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   37                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   32   36                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   31   34                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   20   28   29                                                  
CONECT   28   27   29                                                       
CONECT   29   28   27   30                                                  
CONECT   30   29   18   31                                                  
CONECT   31   30   16   32                                                  
CONECT   32   31   13   33                                                  
CONECT   33   32                                                            
CONECT   34   16   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   13   37                                                  
CONECT   37   36   11   38                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   40                                                       
CONECT   40   39    9   38                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   94    0
END

View in JSmol

Synonyms

Value	Source
(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-(Butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0,.0,.0,.0,.0,.0,]tetracosa-9,20-dien-8-yl hexanoic acid	Generator

Chemical Formula

C₂₈H₃₂N₂O₈S₂

Average Mass

588.6900 Da

Monoisotopic Mass

588.16001 Da

IUPAC Name

(1R,4S,5R,7S,8S,12R,15S,16R,18S,19S)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0^{1,14}.0^{3,12}.0^{4,10}.0^{5,7}.0^{15,21}.0^{16,18}]tetracosa-9,20-dien-8-yl hexanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)O[C@H]1C=C2C[C@@]34SS[C@]5(CC6=C[C@H](OC(=O)CCC)[C@@H]7O[C@@H]7[C@H]6N5C3=O)C(=O)N4[C@@H]2[C@H]2O[C@@H]12

InChI Identifier

InChI=1S/C28H32N2O8S2/c1-3-5-6-8-18(32)36-16-10-14-12-28-26(34)29-19-13(9-15(21-23(19)37-21)35-17(31)7-4-2)11-27(29,39-40-28)25(33)30(28)20(14)24-22(16)38-24/h9-10,15-16,19-24H,3-8,11-12H2,1-2H3/t15-,16-,19-,20-,21-,22-,23+,24+,27+,28+/m0/s1

InChI Key

DNLICDSRATXNKO-FMTJUTPSSA-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
Indole or derivatives
Fatty acid ester
N-alkylpiperazine
Dicarboxylic acid or derivatives
Dithiazinane
Fatty acyl
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Organic disulfide
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Azacycle
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	3.33	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	118.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	144.51 m³·mol⁻¹	ChemAxon
Polarizability	61.71 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	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

162909504

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate (NP0202483)

MOL for NP0202483 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate)

3D MOL for NP0202483 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate)

3D SDF for NP0202483 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate)

3D-SDF for NP0202483 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate)

PDB for NP0202483 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate)

3D PDB for NP0202483 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate)

SMILES for NP0202483 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate)

INCHI for NP0202483 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate)

Structure for NP0202483 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate)

3D Structure for NP0202483 ((1r,4s,5r,7s,8s,12r,15s,16r,18s,19s)-19-(butanoyloxy)-2,13-dioxo-6,17-dioxa-23,24-dithia-3,14-diazaoctacyclo[10.10.2.0¹,¹⁴.0³,¹².0⁴,¹⁰.0⁵,⁷.0¹⁵,²¹.0¹⁶,¹⁸]tetracosa-9,20-dien-8-yl hexanoate)