NP-MRD: Showing NP-Card for 7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin (NP0031181)

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Record Information

Version

2.0

Created at

2021-06-19 22:20:02 UTC

Updated at

2021-06-29 23:59:36 UTC

NP-MRD ID

NP0031181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin

Provided By

JEOL Database JEOL Logo

Description

7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin is found in Staphylococcus aureus (MRSA). 7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin was first documented in 2005 (Lopez, M. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100203D          

 46 48  0  0  0  0            999 V2000
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   -3.5401    0.7585   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202100203D          

 46 48  0  0  0  0            999 V2000
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 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])S[C@]2([H])N1C(=O)[C@@]2([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(Cl)C([H])=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C19H16Cl2N2O6S/c1-9(24)29-7-11-8-30-18-15(17(26)23(18)16(11)19(27)28)22-14(25)5-3-10-2-4-12(20)6-13(10)21/h2-6,15,18H,7-8H2,1H3,(H,22,25)(H,27,28)/b5-3+/t15-,18+/m1/s1

> <INCHI_KEY>
OBZRDXOQJCQTSV-RINBSWIBSA-N

> <FORMULA>
C19H16Cl2N2O6S

> <MOLECULAR_WEIGHT>
471.31

> <EXACT_MASS>
470.0106128

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
45.573296616539466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S,7R)-3-[(acetyloxy)methyl]-7-[(2E)-3-(2,4-dichlorophenyl)prop-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
1.8365730410000003

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.68024927179372

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6236893411447477

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7192010070677907

> <JCHEM_POLAR_SURFACE_AREA>
113.00999999999999

> <JCHEM_REFRACTIVITY>
112.20799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,7R)-3-[(acetyloxy)methyl]-7-[(2E)-3-(2,4-dichlorophenyl)prop-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -8.5669   -1.6440   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322   -1.1584    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424   -0.9248    2.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307   -1.0335    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005   -0.5065    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -0.4094    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    0.7585   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    2.0342   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693    2.2182   -0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    2.9985    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.7906   -0.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    1.6318   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    2.7627   -2.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    0.5216   -1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.9551   -1.6996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    0.0853   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -1.0875   -0.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    0.7097   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    0.0019   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    0.5513   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    1.0463   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005    1.5551   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    1.5672    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    2.1953    0.3324 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    1.0731    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    0.5633    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -0.0255    2.4315 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -0.2734   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -1.7817   -1.4049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -1.7592    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5348   -1.7065    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2965   -2.6386   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555   -0.9409   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079    0.4584    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261   -1.1855    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    3.7976    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    0.1200   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.9228   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    1.7321   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -1.0174   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    1.0276   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    1.9333   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177    1.0838    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -0.3481    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -2.0812    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -2.5113   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
  6  5  1  0
 18 16  1  0
  5  4  1  0
 14 12  1  0
  4  2  1  0
 12 11  1  0
  2  1  1  0
 28 11  1  0
 12 13  2  0
  7  8  1  0
 16 15  1  0
  8 10  1  0
 15 14  1  0
  8  9  2  0
 19 18  2  0
  2  3  2  0
 16 17  2  0
 20 21  2  0
 28 14  1  0
 21 22  1  0
 28 29  1  0
 22 23  2  0
 11  7  1  0
 23 25  1  0
  7  6  2  0
 25 26  2  0
 26 20  1  0
  6 30  1  0
 26 27  1  0
 30 29  1  0
 23 24  1  0
 19 40  1  0
 18 39  1  0
 15 38  1  0
 14 37  1  0
 28 44  1  0
 30 45  1  0
 30 46  1  0
  5 34  1  0
  5 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 10 36  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -8.567  -1.644  -0.099  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.532  -1.158   0.869  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.742  -0.925   2.051  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.331  -1.034   0.244  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.301  -0.506   1.082  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.037  -0.409   0.258  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.540   0.759  -0.212  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.290   2.034  -0.059  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.469   2.218  -0.298  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.505   2.999   0.453  0.00  0.00           O+0
HETATM   11  N   UNK     0      -2.363   0.791  -0.885  0.00  0.00           N+0
HETATM   12  C   UNK     0      -1.702   1.632  -1.700  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.904   2.763  -2.075  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.632   0.522  -1.989  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.768   0.955  -1.700  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.714   0.085  -1.223  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.484  -1.087  -0.964  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.046   0.710  -1.039  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.034   0.002  -0.471  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.379   0.551  -0.244  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.111   1.046  -1.335  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.401   1.555  -1.156  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.970   1.567   0.115  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       9.556   2.195   0.332  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       7.266   1.073   1.210  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.976   0.563   1.030  0.00  0.00           C+0
HETATM   27 Cl   UNK     0       5.149  -0.026   2.432  0.00  0.00          Cl+0
HETATM   28  C   UNK     0      -1.384  -0.273  -0.874  0.00  0.00           C+0
HETATM   29  S   UNK     0      -2.237  -1.782  -1.405  0.00  0.00           S+0
HETATM   30  C   UNK     0      -3.387  -1.759   0.008  0.00  0.00           C+0
HETATM   31  H   UNK     0      -9.535  -1.706   0.407  0.00  0.00           H+0
HETATM   32  H   UNK     0      -8.297  -2.639  -0.462  0.00  0.00           H+0
HETATM   33  H   UNK     0      -8.656  -0.941  -0.931  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.608   0.458   1.498  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.126  -1.186   1.927  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.071   3.798   0.446  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.709   0.120  -3.006  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.018   1.923  -1.872  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.189   1.732  -1.365  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.868  -1.017  -0.124  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.690   1.028  -2.339  0.00  0.00           H+0
HETATM   42  H   UNK     0       7.955   1.933  -2.011  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.718   1.084   2.198  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.861  -0.348   0.087  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.853  -2.081   0.909  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.153  -2.511  -0.210  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   34   35                                             
CONECT    6    5    7   30                                                  
CONECT    7    8   11    6                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10    8   36                                                       
CONECT   11   12   28    7                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12                                                            
CONECT   14   12   15   28   37                                             
CONECT   15   16   14   38                                                  
CONECT   16   18   15   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   39                                                  
CONECT   19   20   18   40                                                  
CONECT   20   19   21   26                                                  
CONECT   21   20   22   41                                                  
CONECT   22   21   23   42                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   26   43                                                  
CONECT   26   25   20   27                                                  
CONECT   27   26                                                            
CONECT   28   11   14   29   44                                             
CONECT   29   28   30                                                       
CONECT   30    6   29   45   46                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36   10                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   18                                                            
CONECT   40   19                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   25                                                            
CONECT   44   28                                                            
CONECT   45   30                                                            
CONECT   46   30                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -8.5669   -1.6440   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322   -1.1584    0.8691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7424   -0.9248    2.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3307   -1.0335    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005   -0.5065    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -0.4094    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5401    0.7585   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901    2.0342   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693    2.2182   -0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047    2.9985    0.4534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628    0.7906   -0.8851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7024    1.6318   -1.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043    2.7627   -2.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318    0.5216   -1.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.9551   -1.6996 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    0.0853   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -1.0875   -0.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    0.7097   -1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    0.0019   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    0.5513   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1114    1.0463   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4005    1.5551   -1.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    1.5672    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    2.1953    0.3324 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    1.0731    1.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765    0.5633    1.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1486   -0.0255    2.4315 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -0.2734   -0.8736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -1.7817   -1.4049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3874   -1.7592    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5348   -1.7065    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2965   -2.6386   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6555   -0.9409   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079    0.4584    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1261   -1.1855    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708    3.7976    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7087    0.1200   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.9228   -1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    1.7321   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8676   -1.0174   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6904    1.0276   -2.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    1.9333   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7177    1.0838    2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -0.3481    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -2.0812    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1526   -2.5113   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
  6  5  1  0
 18 16  1  0
  5  4  1  0
 14 12  1  0
  4  2  1  0
 12 11  1  0
  2  1  1  0
 28 11  1  0
 12 13  2  0
  7  8  1  0
 16 15  1  0
  8 10  1  0
 15 14  1  0
  8  9  2  0
 19 18  2  0
  2  3  2  0
 16 17  2  0
 20 21  2  0
 28 14  1  0
 21 22  1  0
 28 29  1  0
 22 23  2  0
 11  7  1  0
 23 25  1  0
  7  6  2  0
 25 26  2  0
 26 20  1  0
  6 30  1  0
 26 27  1  0
 30 29  1  0
 23 24  1  0
 19 40  1  0
 18 39  1  0
 15 38  1  0
 14 37  1  0
 28 44  1  0
 30 45  1  0
 30 46  1  0
  5 34  1  0
  5 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 10 36  1  0
 21 41  1  0
 22 42  1  0
 25 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆Cl₂N₂O₆S

Average Mass

471.3100 Da

Monoisotopic Mass

470.01061 Da

IUPAC Name

(6S,7R)-3-[(acetyloxy)methyl]-7-[(2E)-3-(2,4-dichlorophenyl)prop-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

(6S,7R)-3-[(acetyloxy)methyl]-7-[(2E)-3-(2,4-dichlorophenyl)prop-2-enamido]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])S[C@]2([H])N1C(=O)[C@@]2([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C([H])=C(Cl)C([H])=C1Cl

InChI Identifier

InChI=1S/C19H16Cl2N2O6S/c1-9(24)29-7-11-8-30-18-15(17(26)23(18)16(11)19(27)28)22-14(25)5-3-10-2-4-12(20)6-13(10)21/h2-6,15,18H,7-8H2,1H3,(H,22,25)(H,27,28)/b5-3+/t15-,18+/m1/s1

InChI Key

OBZRDXOQJCQTSV-RINBSWIBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Staphylococcus aureus	JEOL database	Lopez, M. A., et al, Magn. Reson. Chem. 43, 261 (2005)

Chemical Taxonomy

Classification

Not classified

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	2.18	ALOGPS
logP	1.84	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	-0.72	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.01 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	112.21 m³·mol⁻¹	ChemAxon
Polarizability	45.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Lopez, M. A., et al. (2005). Lopez, M. A., et al, Magn. Reson. Chem. 43, 261 (2005). Mag. Reson. Chem..

Showing NP-Card for 7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin (NP0031181)

MOL for NP0031181 (7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin)

3D MOL for NP0031181 (7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin)

3D SDF for NP0031181 (7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin)

3D-SDF for NP0031181 (7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin)

PDB for NP0031181 (7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin)

3D PDB for NP0031181 (7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin)

SMILES for NP0031181 (7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin)

INCHI for NP0031181 (7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin)

Structure for NP0031181 (7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin)

3D Structure for NP0031181 (7beta-(2,6-dichlorocinnamoyl)amino-3-acetoxymethyl-cephalosporin)