NP-MRD: Showing NP-Card for n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid (NP0230368)

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Record Information

Version

2.0

Created at

2022-09-06 10:47:29 UTC

Updated at

2022-09-06 10:47:30 UTC

NP-MRD ID

NP0230368

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid

Description

N-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]Nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on N-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]Nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212472D          

 78 83  0  0  0  0            999 V2000
   -0.7406   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

143148  0  0  0  0  0  0  0  0999 V2000
   -0.6461   -0.3835   -1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2905   -0.3606   -0.1586 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2048    0.6984   -0.7012 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309062212472D          

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 21 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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 23 32  2  0  0  0  0
 32 33  1  0  0  0  0
 19 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  4  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  3 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 57 56  1  4  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 63 68  1  0  0  0  0
 68 69  2  0  0  0  0
 60 69  1  0  0  0  0
 56 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  2  0  0  0  0
 72 73  1  4  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
  6 77  1  0  0  0  0
 77 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230368

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC1SCC2N(C)C(=O)C(C)N=C(O)C(COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)N=C(O)C(COC(=O)C(C(C)C)N(C)C2=O)NC(=O)C1=C(O)C=C2C=CC=CC2=N1)N=C(O)C1=CN=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)54-27(5)46(69)60(7)36(48(71)61(39)8)24-78-52(41)77-11/h12-21,25-28,34-36,39-41,52,64H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,65)(H,59,68)

> <INCHI_KEY>
HMUHNHNUVFKYAB-UHFFFAOYSA-N

> <FORMULA>
C52H65N11O13S2

> <MOLECULAR_WEIGHT>
1116.28

> <EXACT_MASS>
1115.420473545

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
114.4519530809128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid

> <JCHEM_LOGP>
4.546369805999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.050199173092041

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.215912975752378

> <JCHEM_PKA_STRONGEST_BASIC>
1.3283254313926476

> <JCHEM_POLAR_SURFACE_AREA>
319.61

> <JCHEM_REFRACTIVITY>
284.54069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.382  -0.266   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0      -0.165  -1.209   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.261  -0.626   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       0.230   0.518   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       1.000   1.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.506   1.532   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.693   2.002   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.726   3.542   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       5.027   1.232   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       5.027  -0.308   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.360   2.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.360   3.542   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.694   1.232   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.694  -0.308   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.028  -1.078   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.028  -2.618   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.669  -3.080   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.694  -3.388   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       6.360  -2.618   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.027  -3.388   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.027  -4.928   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.693  -2.618   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.693  -1.078   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0       2.359  -3.388   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       2.513  -4.774   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.837  -2.911   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.947  -4.447   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       4.170  -2.141   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       4.170  -0.601   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.504  -2.911   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.504  -4.451   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.838  -5.221   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.170  -5.221   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.838  -2.141   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.300  -1.063   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       8.171  -2.911   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.505  -2.141   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.505  -0.601   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      10.839   0.169   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      12.173  -0.601   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.173  -2.141   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      13.506   0.169   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      13.506   1.709   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      14.840   2.479   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      16.174   1.709   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.507   2.479   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.841   1.709   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.841   0.169   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.507  -0.601   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      16.174   0.169   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0      14.840  -0.601   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0       8.171   0.169   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       6.838  -0.601   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0       8.171   1.709   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0       6.838   2.479   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.838   4.019   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       5.504   1.709   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       5.504   0.169   0.000  0.00  0.00           O+0
HETATM   77  N   UNK     0       4.170   2.479   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0       4.175   4.019   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   43                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   77                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   34                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   23   33                                                  
CONECT   33   32                                                            
CONECT   34   19   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    3   44                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   48   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   70                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   69                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   63   69                                                  
CONECT   69   68   60                                                       
CONECT   70   56   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75    6   78                                                  
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  166    0
END

View in JSmol

Synonyms

Value	Source
N-[6,19-Dihydroxy-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidate	Generator
N-[6,19-Dihydroxy-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(methylsulphanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidate	Generator
N-[6,19-Dihydroxy-20-(3-hydroxyquinoline-2-amido)-2,4,12,15,17,25-hexamethyl-29-(methylsulphanyl)-3,10,13,16,23,26-hexaoxo-11,24-bis(propan-2-yl)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid	Generator

Chemical Formula

C₅₂H₆₅N₁₁O₁₃S₂

Average Mass

1116.2800 Da

Monoisotopic Mass

1115.42047 Da

IUPAC Name

Traditional Name

N-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid

CAS Registry Number

Not Available

SMILES

CSC1SCC2N(C)C(=O)C(C)N=C(O)C(COC(=O)C(C(C)C)N(C)C(=O)C1N(C)C(=O)C(C)N=C(O)C(COC(=O)C(C(C)C)N(C)C2=O)NC(=O)C1=C(O)C=C2C=CC=CC2=N1)N=C(O)C1=CN=C2C=CC=CC2=N1

InChI Identifier

InChI=1S/C52H65N11O13S2/c1-25(2)39-50(73)76-23-35(59-45(68)38-37(64)20-29-16-12-13-17-30(29)57-38)44(67)55-28(6)47(70)63(10)41-49(72)62(9)40(26(3)4)51(74)75-22-34(58-42(65)33-21-53-31-18-14-15-19-32(31)56-33)43(66)54-27(5)46(69)60(7)36(48(71)61(39)8)24-78-52(41)77-11/h12-21,25-28,34-36,39-41,52,64H,22-24H2,1-11H3,(H,54,66)(H,55,67)(H,58,65)(H,59,68)

InChI Key

HMUHNHNUVFKYAB-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 cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Quinoline-2-carboxamide
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Hydroxyquinoline
Diazanaphthalene
Quinoxaline
Quinoline
Alpha-amino acid or derivatives
Pyridine carboxylic acid or derivatives
Pyrazinecarboxamide
Pyrazine carboxylic acid or derivatives
2-heteroaryl carboxamide
Hydroxypyridine
Benzenoid
Pyridine
Pyrazine
Dicarboxylic acid or derivatives
Heteroaromatic compound
Vinylogous acid
Tertiary carboxylic acid amide
Thioacetal
Secondary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkylthioether
Sulfenyl compound
Thioether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	4.55	ChemAxon
pKa (Strongest Acidic)	3.22	ChemAxon
pKa (Strongest Basic)	1.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	319.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	284.54 m³·mol⁻¹	ChemAxon
Polarizability	114.45 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

162970527

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid (NP0230368)

MOL for NP0230368 (n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid)

3D MOL for NP0230368 (n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid)

3D SDF for NP0230368 (n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid)

3D-SDF for NP0230368 (n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid)

PDB for NP0230368 (n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid)

3D PDB for NP0230368 (n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid)

SMILES for NP0230368 (n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid)

INCHI for NP0230368 (n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid)

Structure for NP0230368 (n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid)

3D Structure for NP0230368 (n-[6,19-dihydroxy-20-(3-hydroxyquinoline-2-amido)-11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-29-(methylsulfanyl)-3,10,13,16,23,26-hexaoxo-9,22-dioxa-28-thia-2,5,12,15,18,25-hexaazabicyclo[12.12.3]nonacosa-5,18-dien-7-yl]quinoxaline-2-carboximidic acid)