NP-MRD: Showing NP-Card for methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate (NP0283361)

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Record Information

Version

2.0

Created at

2022-09-09 10:35:37 UTC

Updated at

2022-09-09 10:35:37 UTC

NP-MRD ID

NP0283361

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate

Description

Methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review very few articles have been published on methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309092212352D          

 39 40  0  0  0  0            999 V2000
   -5.1296   -2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092   -2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -2.6020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -5.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -7.0245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -6.7225    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288   -2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -4.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -5.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -3.7581    0.0000 N   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  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  2  0  0  0  0
 26 34  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
  8 39  2  0  0  0  0
  5 39  1  0  0  0  0
M  END


  Mrv1652309092212352D          

 39 40  0  0  0  0            999 V2000
   -5.1296   -2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3092   -2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1598   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0037   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -2.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -2.6020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2691   -3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618   -5.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2868   -7.0245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -6.7225    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -3.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -3.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3033   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -3.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040   -2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9109   -2.4305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234   -3.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1439   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288   -2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -4.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7714   -3.7581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -5.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086   -4.6600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -3.7581    0.0000 N   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  2  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
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 34  2  0  0  0  0
 26 34  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
  8 39  2  0  0  0  0
  5 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0283361

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CSC(=N1)C(OC(=O)C(C)C(CCCC(C)(Cl)Cl)OC(=O)C1=CSC(=N1)C(O)CO)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32Cl2N2O9S2/c1-12(20(31)37-17(23(2,3)34)19-28-13(10-39-19)21(32)35-5)16(7-6-8-24(4,25)26)36-22(33)14-11-38-18(27-14)15(30)9-29/h10-12,15-17,29-30,34H,6-9H2,1-5H3

> <INCHI_KEY>
FQAXEPWBFFKCAO-UHFFFAOYSA-N

> <FORMULA>
C24H32Cl2N2O9S2

> <MOLECULAR_WEIGHT>
627.55

> <EXACT_MASS>
626.0926284

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
62.115989667423676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate

> <JCHEM_LOGP>
3.351888344999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907749985037274

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.209271326952413

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7327705596193924

> <JCHEM_POLAR_SURFACE_AREA>
165.37

> <JCHEM_REFRACTIVITY>
144.4345

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.575  -4.947   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.044  -4.786   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.139  -6.032   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.765  -7.438   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.607  -5.871   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.837  -4.537   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0      -3.331  -4.857   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0      -3.170  -6.389   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.836  -7.159   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.502  -6.389   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.831  -7.159   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.831  -8.699   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.165  -6.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.165  -4.849   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.499  -7.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.499  -8.699   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.832  -9.469   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.832 -11.009   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.499 -11.779   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.729 -10.445   0.000  0.00  0.00           C+0
HETATM   21 Cl   UNK     0       4.269 -13.112   0.000  0.00  0.00          Cl+0
HETATM   22 Cl   UNK     0       2.165 -12.549   0.000  0.00  0.00          Cl+0
HETATM   23  O   UNK     0       4.832  -6.389   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.166  -7.159   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.166  -8.699   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.500  -6.389   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.661  -4.857   0.000  0.00  0.00           C+0
HETATM   28  S   UNK     0       9.167  -4.537   0.000  0.00  0.00           S+0
HETATM   29  C   UNK     0       9.937  -5.871   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.469  -6.032   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.374  -4.786   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.095  -7.438   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.627  -7.599   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0       8.907  -7.015   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -1.836  -8.699   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.836 -10.239   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.296  -8.699   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.376  -8.699   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -4.577  -7.015   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   39                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   22                                             
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   19                                                            
CONECT   23   15   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29   26                                                       
CONECT   35    9   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
CONECT   39    8    5                                                       
MASTER        0    0    0    0    0    0    0    0   39    0   80    0
END

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Synonyms

Value	Source
Methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylic acid	Generator

Chemical Formula

C₂₄H₃₂Cl₂N₂O₉S₂

Average Mass

627.5500 Da

Monoisotopic Mass

626.09263 Da

IUPAC Name

methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate

Traditional Name

methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=CSC(=N1)C(OC(=O)C(C)C(CCCC(C)(Cl)Cl)OC(=O)C1=CSC(=N1)C(O)CO)C(C)(C)O

InChI Identifier

InChI=1S/C24H32Cl2N2O9S2/c1-12(20(31)37-17(23(2,3)34)19-28-13(10-39-19)21(32)35-5)16(7-6-8-24(4,25)26)36-22(33)14-11-38-18(27-14)15(30)9-29/h10-12,15-17,29-30,34H,6-9H2,1-5H3

InChI Key

FQAXEPWBFFKCAO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Thiazolecarboxylic acid or derivatives
Fatty acid ester
2,4-disubstituted 1,3-thiazole
Fatty acyl
Heteroaromatic compound
Methyl ester
Thiazole
Tertiary alcohol
Azole
Secondary alcohol
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
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	3.35	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.37 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	144.43 m³·mol⁻¹	ChemAxon
Polarizability	62.12 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

162822374

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate (NP0283361)

MOL for NP0283361 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate)

3D MOL for NP0283361 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate)

3D SDF for NP0283361 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate)

3D-SDF for NP0283361 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate)

PDB for NP0283361 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate)

3D PDB for NP0283361 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate)

SMILES for NP0283361 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate)

INCHI for NP0283361 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate)

Structure for NP0283361 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate)

3D Structure for NP0283361 (methyl 2-[1-({7,7-dichloro-3-[2-(1,2-dihydroxyethyl)-1,3-thiazole-4-carbonyloxy]-2-methyloctanoyl}oxy)-2-hydroxy-2-methylpropyl]-1,3-thiazole-4-carboxylate)