NP-MRD: Showing NP-Card for n-methyl(1-{4-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid (NP0285959)

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Record Information

Version

2.0

Created at

2022-09-09 14:20:53 UTC

Updated at

2022-09-09 14:20:53 UTC

NP-MRD ID

NP0285959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-methyl(1-{4-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-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-[(13Z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-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. N-methyl(1-{4-[(13Z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151514202D          

 52 53  0  0  0  0            999 V2000
   -1.3523   -3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6378   -2.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0766   -3.9769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7911   -2.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056   -3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2201   -2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -3.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -3.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -2.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056   -3.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381   -4.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -5.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1730   -4.4618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082   -5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0261   -8.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9423   -9.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068  -10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628   -9.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -8.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1587   -6.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942   -5.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8533   -5.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0328   -5.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -5.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5275   -4.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -7.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -8.1749    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  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 16 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 50  1  0  0  0  0
 23 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END

     RDKit          3D

114115  0  0  0  0  0  0  0  0999 V2000
   10.1243    2.8684   -1.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881    2.2547   -0.3866 N   0  0  0  0  0  0  0  0  0  0  0  0
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 47108  1  0
 48109  1  0
 49110  1  6
 50111  1  0
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 50113  1  0
M  END


  Mrv1533004151514202D          

 52 53  0  0  0  0            999 V2000
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   -2.3014   -9.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574   -9.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6068  -10.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628   -9.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984   -8.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9490   -7.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3382   -6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5275   -4.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0026   -7.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148   -8.1749    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  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 13 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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  4  0  0  0
 16 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 50  1  0  0  0  0
 23 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285959

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(=O)OC(CC(C)C)C1=NC(=CS1)C1OC(=O)C(C)=CCC(C)=CC(O)C(C)C=C(C)\C=C(C)/C=CC(O)C(C)C(OC)C(C)=CC=CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C42H62N2O7S/c1-25(2)20-37(50-42(48)43-11)40-44-34(24-52-40)39-30(7)15-13-14-29(6)38(49-12)33(10)35(45)19-17-26(3)21-28(5)22-32(9)36(46)23-27(4)16-18-31(8)41(47)51-39/h13-15,17-19,21-25,30,32-33,35-39,45-46H,16,20H2,1-12H3,(H,43,48)/b15-13?,19-17?,26-21-,27-23?,28-22?,29-14?,31-18?

> <INCHI_KEY>
CUYVVUGLFUIZAZ-GYLUNKSFSA-N

> <FORMULA>
C42H62N2O7S

> <MOLECULAR_WEIGHT>
739.03

> <EXACT_MASS>
738.427773518

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
84.46454011234545

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{4-[(13Z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl N-methylcarbamate

> <ALOGPS_LOGP>
6.54

> <JCHEM_LOGP>
8.248788009666669

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.737731272377655

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.130038162229194

> <JCHEM_PKA_STRONGEST_BASIC>
0.7781644641248087

> <JCHEM_POLAR_SURFACE_AREA>
127.21000000000002

> <JCHEM_REFRACTIVITY>
215.6982000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(13Z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl N-methylcarbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0      -2.524  -5.884   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.191  -5.114   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.143  -5.884   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.143  -7.424   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       1.477  -5.114   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.810  -5.884   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.144  -5.114   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.478  -5.884   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.478  -7.424   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.811  -5.114   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.810  -7.424   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.565  -8.329   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.040  -9.793   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.580  -9.793   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       4.056  -8.329   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0       1.135 -11.039   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667 -11.200   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.293 -12.607   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.825 -12.768   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.388 -13.853   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.856 -13.692   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.049 -14.938   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.580 -14.777   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.486 -16.023   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.017 -15.862   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.643 -14.455   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.922 -17.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.296 -18.515   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.454 -16.947   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.359 -18.193   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.733 -19.599   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.891 -18.032   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.517 -16.625   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.049 -16.464   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.612 -15.379   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.238 -13.972   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.333 -12.726   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.959 -11.319   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.801 -12.887   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.175 -14.294   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.896 -11.641   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.523 -10.234   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.617  -8.988   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.365 -11.802   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.459 -10.556   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.928 -10.717   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.023  -9.471   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.509  -9.632   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.985  -8.168   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.738 -13.209   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.207 -13.370   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.014 -15.260   0.000  0.00  0.00           C+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   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16   13   17   48                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   52                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   51                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   16   49                                                  
CONECT   49   48                                                            
CONECT   50   44                                                            
CONECT   51   23                                                            
CONECT   52   20                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₂H₆₂N₂O₇S

Average Mass

739.0300 Da

Monoisotopic Mass

738.42777 Da

IUPAC Name

1-{4-[(13Z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl N-methylcarbamate

Traditional Name

1-{4-[(13Z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutyl N-methylcarbamate

CAS Registry Number

Not Available

SMILES

CNC(=O)OC(CC(C)C)C1=NC(=CS1)C1OC(=O)C(C)=CCC(C)=CC(O)C(C)C=C(C)\C=C(C)/C=CC(O)C(C)C(OC)C(C)=CC=CC1C

InChI Identifier

InChI=1S/C42H62N2O7S/c1-25(2)20-37(50-42(48)43-11)40-44-34(24-52-40)39-30(7)15-13-14-29(6)38(49-12)33(10)35(45)19-17-26(3)21-28(5)22-32(9)36(46)23-27(4)16-18-31(8)41(47)51-39/h13-15,17-19,21-25,30,32-33,35-39,45-46H,16,20H2,1-12H3,(H,43,48)/b15-13?,19-17?,26-21-,27-23?,28-22?,29-14?,31-18?

InChI Key

CUYVVUGLFUIZAZ-GYLUNKSFSA-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
2,4-disubstituted 1,3-thiazole
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carbamic acid ester
Thiazole
Azole
Secondary alcohol
Carbonic acid derivative
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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
logP	6.54	ALOGPS
logP	8.25	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	127.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	215.7 m³·mol⁻¹	ChemAxon
Polarizability	84.46 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

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-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid (NP0285959)

MOL for NP0285959 (n-methyl(1-{4-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

3D MOL for NP0285959 (n-methyl(1-{4-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

3D SDF for NP0285959 (n-methyl(1-{4-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

3D-SDF for NP0285959 (n-methyl(1-{4-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

PDB for NP0285959 (n-methyl(1-{4-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

3D PDB for NP0285959 (n-methyl(1-{4-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

SMILES for NP0285959 (n-methyl(1-{4-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

INCHI for NP0285959 (n-methyl(1-{4-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

Structure for NP0285959 (n-methyl(1-{4-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)

3D Structure for NP0285959 (n-methyl(1-{4-[(13z)-10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20,23-octamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl]-1,3-thiazol-2-yl}-3-methylbutoxy)carboximidic acid)