NP-MRD: Showing NP-Card for AJ9561 acetate (NP0025552)

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Record Information

Version

1.0

Created at

2021-06-19 17:38:46 UTC

Updated at

2021-06-29 23:50:35 UTC

NP-MRD ID

NP0025552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

AJ9561 acetate

Provided By

JEOL Database JEOL Logo

Description

AJ9561 acetate is found in Streptomyces sp. AJI 9561. It was first documented in 2001 (Sato, S., et al.). Based on a literature review very few articles have been published on methyl 2-{2-[2-(acetyloxy)-6-methylphenyl]-1,3-benzoxazol-4-yl}-1,3-benzoxazole-4-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119383D          

 51 55  0  0  0  0            999 V2000
    5.7073   -6.4162   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -5.1547   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187   -4.3555    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026   -4.6364    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453   -3.0647    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -2.1216    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140   -0.8783    2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733   -0.5239    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -1.4746    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -1.3510    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5710   -3.9030   -2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -4.0989   -2.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1973   -1.7149   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119383D          

 51 55  0  0  0  0            999 V2000
    5.7073   -6.4162   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -5.1547   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8439    4.6256    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    3.4697    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    0.3175    3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -1.2914    3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.7239    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  2  0  0  0  0
 30 31  1  0  0  0  0
 11 32  2  0  0  0  0
 18 19  1  0  0  0  0
 32 33  1  0  0  0  0
 19 20  2  0  0  0  0
  8  9  1  0  0  0  0
 20 22  1  0  0  0  0
 11 12  1  0  0  0  0
 22 23  2  0  0  0  0
 33  9  2  0  0  0  0
 23 24  1  0  0  0  0
 12 13  2  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
  5  6  2  0  0  0  0
 25 26  1  0  0  0  0
 13 14  1  0  0  0  0
  5  3  1  0  0  0  0
 33  5  1  0  0  0  0
  3  4  2  0  0  0  0
 14 15  2  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
 31 12  1  0  0  0  0
 20 21  1  0  0  0  0
 31 16  2  0  0  0  0
 26 27  1  0  0  0  0
  6  7  1  0  0  0  0
 27 29  2  0  0  0  0
 27 28  1  0  0  0  0
  6 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C2=C(N=C(O2)C2=C([H])C([H])=C([H])C3=C2N=C(O3)C2=C(C([H])=C([H])C([H])=C2OC(=O)C([H])([H])[H])C([H])([H])[H])C(=C1[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H18N2O6/c1-13-7-4-10-17(31-14(2)28)20(13)24-27-21-15(8-5-11-18(21)33-24)23-26-22-16(25(29)30-3)9-6-12-19(22)32-23/h4-12H,1-3H3

> <INCHI_KEY>
GFCXFKCIHXJQKA-UHFFFAOYSA-N

> <FORMULA>
C25H18N2O6

> <MOLECULAR_WEIGHT>
442.427

> <EXACT_MASS>
442.116486308

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
46.58930147989117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{2-[2-(acetyloxy)-6-methylphenyl]-1,3-benzoxazol-4-yl}-1,3-benzoxazole-4-carboxylate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
4.840184823666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0206839196649211

> <JCHEM_POLAR_SURFACE_AREA>
104.66

> <JCHEM_REFRACTIVITY>
137.7903

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{2-[2-(acetyloxy)-6-methylphenyl]-1,3-benzoxazol-4-yl}-1,3-benzoxazole-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
    5.7073   -6.4162   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -5.1547   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187   -4.3555    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026   -4.6364    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453   -3.0647    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -2.1216    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140   -0.8783    2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733   -0.5239    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -1.4746    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -1.3510    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -2.5304   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -2.7118   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -3.9030   -2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -4.0989   -2.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -3.1170   -2.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.9573   -2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -0.8709   -2.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -0.0026   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    1.2574   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    1.9447   -1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    1.4466   -3.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    3.1467   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    3.6933   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    3.0455    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    1.8379    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    1.2642    1.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845    0.1856    1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -0.4108    2.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374   -0.2203    1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.4659   -0.8286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -1.7149   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -3.3766   -0.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -2.7195    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -6.9734   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -6.2768   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342   -6.9912    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -2.3635    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415   -0.1770    2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    0.4324    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -4.6927   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -5.0322   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -3.2466   -3.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    2.2262   -3.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    0.5968   -3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    1.1603   -3.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    3.6740   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    4.6256    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    3.4697    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    0.3175    3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -1.2914    3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.7239    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  9 10  1  0
 10 11  1  0
 16 17  1  0
 17 18  1  0
 18 30  2  0
 30 31  1  0
 11 32  2  0
 18 19  1  0
 32 33  1  0
 19 20  2  0
  8  9  1  0
 20 22  1  0
 11 12  1  0
 22 23  2  0
 33  9  2  0
 23 24  1  0
 12 13  2  0
 24 25  2  0
 25 19  1  0
  5  6  2  0
 25 26  1  0
 13 14  1  0
  5  3  1  0
 33  5  1  0
  3  4  2  0
 14 15  2  0
  3  2  1  0
 15 16  1  0
  2  1  1  0
 31 12  1  0
 20 21  1  0
 31 16  2  0
 26 27  1  0
  6  7  1  0
 27 29  2  0
 27 28  1  0
  6 37  1  0
  7 38  1  0
  8 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 22 46  1  0
 23 47  1  0
 24 48  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 21 43  1  0
 21 44  1  0
 21 45  1  0
 28 49  1  0
 28 50  1  0
 28 51  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.707  -6.416  -0.386  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.100  -5.155  -0.109  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.819  -4.356   0.711  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.903  -4.636   1.203  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.145  -3.065   0.963  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.790  -2.122   1.796  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.214  -0.878   2.080  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.973  -0.524   1.548  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.368  -1.475   0.734  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.164  -1.351   0.111  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.006  -2.530  -0.565  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.794  -2.712  -1.345  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.571  -3.903  -2.071  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.594  -4.099  -2.822  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.585  -3.117  -2.882  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -1.957  -2.158  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.150  -0.871  -2.061  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.467  -0.003  -1.249  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.136   1.257  -0.911  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.990   1.945  -1.809  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.285   1.447  -3.200  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.606   3.147  -1.401  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.366   3.693  -0.141  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.511   3.046   0.740  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.920   1.838   0.358  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.040   1.264   1.291  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.585   0.186   1.977  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.527  -0.411   2.857  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.737  -0.220   1.910  0.00  0.00           O+0
HETATM   30  N   UNK     0      -0.303  -0.466  -0.829  0.00  0.00           N+0
HETATM   31  C   UNK     0      -0.197  -1.715  -1.401  0.00  0.00           C+0
HETATM   32  N   UNK     0       3.009  -3.377  -0.409  0.00  0.00           N+0
HETATM   33  C   UNK     0       3.895  -2.720   0.420  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.043  -6.973  -1.052  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.668  -6.277  -0.891  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.834  -6.991   0.537  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.761  -2.364   2.230  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.742  -0.177   2.725  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.506   0.432   1.749  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.323  -4.693  -2.045  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.730  -5.032  -3.366  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.497  -3.247  -3.453  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.753   2.226  -3.811  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.973   0.597  -3.162  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.362   1.160  -3.716  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.277   3.674  -2.078  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.844   4.626   0.149  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.311   3.470   1.719  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.219   0.318   3.611  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.932  -1.291   3.364  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.327  -0.724   2.253  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    6    3   33                                                  
CONECT    6    5    7   37                                                  
CONECT    7    8    6   38                                                  
CONECT    8    7    9   39                                                  
CONECT    9   10    8   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   32   12                                                  
CONECT   12   11   13   31                                                  
CONECT   13   12   14   40                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16   42                                                  
CONECT   16   17   15   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   30   19                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   43   44   45                                             
CONECT   22   20   23   46                                                  
CONECT   23   22   24   47                                                  
CONECT   24   23   25   48                                                  
CONECT   25   24   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   29   28                                                  
CONECT   28   27   49   50   51                                             
CONECT   29   27                                                            
CONECT   30   18   31                                                       
CONECT   31   30   12   16                                                  
CONECT   32   11   33                                                       
CONECT   33   32    9    5                                                  
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   28                                                            
CONECT   50   28                                                            
CONECT   51   28                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

RDKit          3D

51 55  0  0  0  0  0  0  0  0999 V2000
    5.7073   -6.4162   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -5.1547   -0.1091 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8187   -4.3555    0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026   -4.6364    1.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1453   -3.0647    0.9628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7901   -2.1216    1.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140   -0.8783    2.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9733   -0.5239    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3676   -1.4746    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637   -1.3510    0.1106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -2.5304   -0.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943   -2.7118   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -3.9030   -2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5936   -4.0989   -2.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -3.1170   -2.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.9573   -2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504   -0.8709   -2.0611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -0.0026   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    1.2574   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    1.9447   -1.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2846    1.4466   -3.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6057    3.1467   -1.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3659    3.6933   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107    3.0455    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    1.8379    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405    1.2642    1.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845    0.1856    1.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5271   -0.4108    2.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374   -0.2203    1.9104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031   -0.4659   -0.8286 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973   -1.7149   -1.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -3.3766   -0.4091 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947   -2.7195    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431   -6.9734   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6680   -6.2768   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8342   -6.9912    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -2.3635    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415   -0.1770    2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    0.4324    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -4.6927   -2.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -5.0322   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967   -3.2466   -3.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    2.2262   -3.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    0.5968   -3.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3624    1.1603   -3.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766    3.6740   -2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    4.6256    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3108    3.4697    1.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    0.3175    3.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -1.2914    3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.7239    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0
  9 10  1  0
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  5  3  1  0
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  3  4  2  0
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  3  2  1  0
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  2  1  1  0
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 20 21  1  0
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  6  7  1  0
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  6 37  1  0
  7 38  1  0
  8 39  1  0
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 23 47  1  0
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  1 34  1  0
  1 35  1  0
  1 36  1  0
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 21 44  1  0
 21 45  1  0
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 28 50  1  0
 28 51  1  0
M  END

View in JSmol

Synonyms

Value	Source
Methyl 2-{2-[2-(acetyloxy)-6-methylphenyl]-1,3-benzoxazol-4-yl}-1,3-benzoxazole-4-carboxylic acid	Generator

Chemical Formula

C₂₅H₁₈N₂O₆

Average Mass

442.4270 Da

Monoisotopic Mass

442.11649 Da

IUPAC Name

methyl 2-{2-[2-(acetyloxy)-6-methylphenyl]-1,3-benzoxazol-4-yl}-1,3-benzoxazole-4-carboxylate

Traditional Name

methyl 2-{2-[2-(acetyloxy)-6-methylphenyl]-1,3-benzoxazol-4-yl}-1,3-benzoxazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C2=C(N=C(O2)C2=C([H])C([H])=C([H])C3=C2N=C(O3)C2=C(C([H])=C([H])C([H])=C2OC(=O)C([H])([H])[H])C([H])([H])[H])C(=C1[H])C(=O)OC([H])([H])[H]

InChI Identifier

InChI=1S/C25H18N2O6/c1-13-7-4-10-17(31-14(2)28)20(13)24-27-21-15(8-5-11-18(21)33-24)23-26-22-16(25(29)30-3)9-6-12-19(22)32-23/h4-12H,1-3H3

InChI Key

GFCXFKCIHXJQKA-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, NULL, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, NULL, 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
Streptomyces sp. AJI 9561	JEOL database	Sato, S., et al, J. Antibiotics 54, 102 (2001)

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	4.86	ALOGPS
logP	4.84	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	104.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	137.79 m³·mol⁻¹	ChemAxon
Polarizability	46.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8988384

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10813079

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sato, S., et al. (2001). Sato, S., et al, J. Antibiotics 54, 102 (2001). J. Antibiotics.

Showing NP-Card for AJ9561 acetate (NP0025552)

MOL for NP0025552 (AJ9561 acetate)

3D MOL for NP0025552 (AJ9561 acetate)

3D SDF for NP0025552 (AJ9561 acetate)

3D-SDF for NP0025552 (AJ9561 acetate)

PDB for NP0025552 (AJ9561 acetate)

3D PDB for NP0025552 (AJ9561 acetate)

SMILES for NP0025552 (AJ9561 acetate)

INCHI for NP0025552 (AJ9561 acetate)

Structure for NP0025552 (AJ9561 acetate)

3D Structure for NP0025552 (AJ9561 acetate)