NP-MRD: Showing NP-Card for n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid (NP0218138)

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Record Information

Version

1.0

Created at

2022-09-05 18:42:15 UTC

Updated at

2022-09-05 18:42:15 UTC

NP-MRD ID

NP0218138

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052220422D          

 45 48  0  0  0  0            999 V2000
    6.5451   -1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957   -1.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7198   -0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3398   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    1.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    0.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    3.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -0.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5266   -4.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -5.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8290    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -0.3289    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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 13 44  1  0  0  0  0
 16 45  1  0  0  0  0
  3 45  1  0  0  0  0
  7 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309052220422D          

 45 48  0  0  0  0            999 V2000
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    6.4353    1.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1923    0.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5862    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7679    1.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    3.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7985    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6168   -0.0142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228   -0.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0411   -1.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -1.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473   -1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -1.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900   -2.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6778   -2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -3.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144   -3.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -4.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450   -4.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388   -5.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266   -4.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -5.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9510   -6.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9205   -5.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -0.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0413    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    0.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8290    0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    1.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -0.3289    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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  1  0  0  0  0
 28 26  1  4  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 13 44  1  0  0  0  0
 16 45  1  0  0  0  0
  3 45  1  0  0  0  0
  7 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218138

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(=O)N2C1C1OC3=C(CC\C=C(C)\C(O)C(C)C(C\C=C\C=C/1)OC(=O)C(C)N=C(O)CCC(C)C)C=C(O)C=C23

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N2O8/c1-20(2)15-16-30(39)36-23(5)35(42)45-27-13-8-7-9-14-28-32-29(43-6)19-31(40)37(32)26-18-25(38)17-24(34(26)44-28)12-10-11-21(3)33(41)22(27)4/h7-9,11,14,17-18,20,22-23,27-29,32-33,38,41H,10,12-13,15-16,19H2,1-6H3,(H,36,39)/b8-7+,14-9-,21-11+

> <INCHI_KEY>
KDGDFYUSRREVKC-NFVQDIKUSA-N

> <FORMULA>
C35H48N2O8

> <MOLECULAR_WEIGHT>
624.775

> <EXACT_MASS>
624.341066514

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.9966504170561

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{[(4E,10E,12Z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0^{15,19}.0^{20,24}]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid

> <JCHEM_LOGP>
5.146478537666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.721596018606713

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.915086728842115

> <JCHEM_PKA_STRONGEST_BASIC>
1.840394208149705

> <JCHEM_POLAR_SURFACE_AREA>
138.12

> <JCHEM_REFRACTIVITY>
173.0107

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{[(4E,10E,12Z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0^{15,19}.0^{20,24}]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      12.217  -3.578   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.819  -2.934   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.677  -1.401   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.834  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.226   1.030   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.013   2.354   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       9.692   0.888   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       8.561   1.933   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.900   3.435   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.769   4.480   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.108   5.982   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.298   4.023   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.959   2.521   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.090   1.476   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.751  -0.026   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.883  -1.071   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.543  -2.573   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.073  -3.031   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.942  -1.986   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.471  -2.443   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.340  -1.399   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.869  -1.856   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.530  -3.358   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.661  -4.403   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.132  -3.946   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.322  -5.905   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.148  -6.363   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.454  -6.950   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.114  -8.452   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.644  -8.910   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.246  -9.497   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.716  -9.040   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.848 -10.084   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.509 -11.587   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.318  -9.627   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.262  -0.811   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.733  -1.269   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.077   0.691   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.054   1.736   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.548   1.148   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.679   0.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.887   2.651   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.357   3.108   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.489   2.063   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.353  -0.614   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   45                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   22   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   13                                                       
CONECT   45   16    3    7                                                  
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₈N₂O₈

Average Mass

624.7750 Da

Monoisotopic Mass

624.34107 Da

IUPAC Name

N-(1-{[(4E,10E,12Z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0^{15,19}.0^{20,24}]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(=O)N2C1C1OC3=C(CC\C=C(C)\C(O)C(C)C(C\C=C\C=C/1)OC(=O)C(C)N=C(O)CCC(C)C)C=C(O)C=C23

InChI Identifier

InChI=1S/C35H48N2O8/c1-20(2)15-16-30(39)36-23(5)35(42)45-27-13-8-7-9-14-28-32-29(43-6)19-31(40)37(32)26-18-25(38)17-24(34(26)44-28)12-10-11-21(3)33(41)22(27)4/h7-9,11,14,17-18,20,22-23,27-29,32-33,38,41H,10,12-13,15-16,19H2,1-6H3,(H,36,39)/b8-7+,14-9-,21-11+

InChI Key

KDGDFYUSRREVKC-NFVQDIKUSA-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

Species Name	Source	Reference
Streptomyces seoulensis	LOTUS Database	35616633

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	5.15	ChemAxon
pKa (Strongest Acidic)	5.92	ChemAxon
pKa (Strongest Basic)	1.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	173.01 m³·mol⁻¹	ChemAxon
Polarizability	68 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid (NP0218138)

MOL for NP0218138 (n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid)

3D MOL for NP0218138 (n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid)

3D SDF for NP0218138 (n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid)

3D-SDF for NP0218138 (n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid)

PDB for NP0218138 (n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid)

3D PDB for NP0218138 (n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid)

SMILES for NP0218138 (n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid)

INCHI for NP0218138 (n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid)

Structure for NP0218138 (n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid)

3D Structure for NP0218138 (n-(1-{[(4e,10e,12z)-6,22-dihydroxy-16-methoxy-5,7-dimethyl-18-oxo-25-oxa-19-azatetracyclo[12.9.2.0¹⁵,¹⁹.0²⁰,²⁴]pentacosa-1(24),4,10,12,20,22-hexaen-8-yl]oxy}-1-oxopropan-2-yl)-4-methylpentanimidic acid)