NP-MRD: Showing NP-Card for n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid (NP0255669)

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Record Information

Version

2.0

Created at

2022-09-07 20:14:19 UTC

Updated at

2022-09-07 20:14:19 UTC

NP-MRD ID

NP0255669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid

Description

N-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on N-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222142D          

 64 66  0  0  0  0            999 V2000
   -2.6577   -5.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -4.6332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -2.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -1.3377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774   -0.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9623   -1.6611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6636    1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6334   -0.1538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3046    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7895    0.6861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6401    2.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4606    2.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3649    4.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7306    6.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101    6.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    6.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5745    5.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8733    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8666    0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515   -0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   -1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2489   -1.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969   -2.4937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  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  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
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 32 33  1  0  0  0  0
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 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 25 38  1  0  0  0  0
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 60 61  1  4  0  0  0
 14 61  1  0  0  0  0
 61 62  1  0  0  0  0
 13 63  2  0  0  0  0
 63 64  1  0  0  0  0
 11 64  1  0  0  0  0
M  END

     RDKit          3D

136138  0  0  0  0  0  0  0  0999 V2000
    4.8492   -5.5947   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9290   -3.2813    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5111   -4.1282    2.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0058   -4.1263   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072222142D          

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M  END
> <DATABASE_ID>
NP0255669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(C)C(O)C=CC(C)=CC(CO)=CC(C)C(OC2OC(CO)C(O)C(O)C2O)C=C(C)CC=C(C)C(=O)OC(C(C)C=CC=C1C)C1=CSC(=N1)C(CC(C)C)OC(O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C48H72N2O13S/c1-26(2)19-38(62-48(58)49-10)45-50-35(25-64-45)44-30(6)14-12-13-29(5)43(59-11)33(9)36(53)18-16-27(3)20-34(23-51)22-32(8)37(21-28(4)15-17-31(7)46(57)63-44)60-47-42(56)41(55)40(54)39(24-52)61-47/h12-14,16-18,20-22,25-26,30,32-33,36-44,47,51-56H,15,19,23-24H2,1-11H3,(H,49,58)

> <INCHI_KEY>
PRYQWZDWIKKKKA-UHFFFAOYSA-N

> <FORMULA>
C48H72N2O13S

> <MOLECULAR_WEIGHT>
917.17

> <EXACT_MASS>
916.47551156

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
98.33467393625531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid

> <JCHEM_LOGP>
5.584068410293777

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.207772172395579

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.922249844511569

> <JCHEM_PKA_STRONGEST_BASIC>
2.3922585766068822

> <JCHEM_POLAR_SURFACE_AREA>
230.07999999999998

> <JCHEM_REFRACTIVITY>
250.6768000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.961  -9.419   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.627  -8.649   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.627  -7.109   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.961  -6.339   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -2.294  -6.339   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.294  -4.799   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.960  -4.029   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.374  -4.799   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.374  -6.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.707  -4.029   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.627  -4.029   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.788  -2.497   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -5.295  -2.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.921  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.826  -2.016   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -8.358  -1.855   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -9.263  -3.101   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.984  -0.448   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.927   0.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.079   0.798   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.705   2.205   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.800   3.451   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.269   3.290   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.427   4.857   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.521   6.103   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.053   6.264   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -9.958   5.018   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -9.332   3.612   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -10.237   2.366   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.611   0.959   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -10.516  -0.287   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -11.769   2.527   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -12.674   1.281   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -12.395   3.934   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -13.926   4.094   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -11.490   5.179   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -12.116   6.586   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -8.148   7.510   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.679   7.671   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.243   8.756   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.869  10.163   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.401  10.324   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.027  11.731   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.964  11.409   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.432  11.248   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.527  12.494   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.806   9.841   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.274   9.680   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.648   8.273   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.116   8.112   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.553   7.027   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.085   7.188   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.927   5.620   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.395   5.459   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.769   4.053   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.832   4.375   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.363   4.535   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.206   2.968   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.111   1.722   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.484   0.315   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -4.390  -0.931   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.359  -2.075   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.065  -3.511   0.000  0.00  0.00           C+0
HETATM   64  S   UNK     0      -5.034  -4.655   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12   64                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   63                                                  
CONECT   14   13   15   61                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36                                                            
CONECT   38   25   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   14   62                                                  
CONECT   62   61                                                            
CONECT   63   13   64                                                       
CONECT   64   63   11                                                       
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

View in JSmol

Synonyms

Value	Source
N-Methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidate	Generator

Chemical Formula

C₄₈H₇₂N₂O₁₃S

Average Mass

917.1700 Da

Monoisotopic Mass

916.47551 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1C(C)C(O)C=CC(C)=CC(CO)=CC(C)C(OC2OC(CO)C(O)C(O)C2O)C=C(C)CC=C(C)C(=O)OC(C(C)C=CC=C1C)C1=CSC(=N1)C(CC(C)C)OC(O)=NC

InChI Identifier

InChI=1S/C48H72N2O13S/c1-26(2)19-38(62-48(58)49-10)45-50-35(25-64-45)44-30(6)14-12-13-29(5)43(59-11)33(9)36(53)18-16-27(3)20-34(23-51)22-32(8)37(21-28(4)15-17-31(7)46(57)63-44)60-47-42(56)41(55)40(54)39(24-52)61-47/h12-14,16-18,20-22,25-26,30,32-33,36-44,47,51-56H,15,19,23-24H2,1-11H3,(H,49,58)

InChI Key

PRYQWZDWIKKKKA-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
2,4-disubstituted 1,3-thiazole
Oxane
Monosaccharide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carbamic acid ester
Thiazole
Azole
Heteroaromatic compound
Carboxylic acid ester
Carbonic acid derivative
Secondary alcohol
Lactone
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organopnictogen compound
Primary alcohol
Alcohol
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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

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

73311310

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid (NP0255669)

MOL for NP0255669 (n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

3D MOL for NP0255669 (n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

3D SDF for NP0255669 (n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

3D-SDF for NP0255669 (n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

PDB for NP0255669 (n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

3D PDB for NP0255669 (n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

SMILES for NP0255669 (n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

INCHI for NP0255669 (n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

Structure for NP0255669 (n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

3D Structure for NP0255669 (n-methyl(1-{4-[10-hydroxy-15-(hydroxymethyl)-8-methoxy-3,7,9,13,17,20,23-heptamethyl-24-oxo-18-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)