NP-MRD: Showing NP-Card for n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide (NP0292029)

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Record Information

Version

2.0

Created at

2022-09-09 23:22:18 UTC

Updated at

2022-09-09 23:22:18 UTC

NP-MRD ID

NP0292029

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide

Description

150346-23-9, Also known as rhizopodin, belongs to the class of organic compounds known as oxazoles. Oxazoles are compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide is found in Myxococcus stipitatus. Based on a literature review very few articles have been published on 150346-23-9.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201222D          

 52 53  0  0  0  0            999 V2000
   -0.2143   -2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0128   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 50 52  1  0  0  0  0
  3 52  1  0  0  0  0
M  END

     RDKit          3D

114115  0  0  0  0  0  0  0  0999 V2000
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    6.0544    3.3659    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421    3.2265    1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2015    0.1515   -2.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148   -0.1430   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2409    1.9849   -4.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9401    1.0206   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238   -0.4644   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
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 49109  1  0
 49110  1  0
 50111  1  6
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 38100  1  0
 39101  1  0
 41102  1  0
 41103  1  0
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 42105  1  0
 45106  1  0
 45107  1  0
 45108  1  0
M  END


  Mrv1652309102201222D          

 52 53  0  0  0  0            999 V2000
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   -0.0128   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261   -0.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4445    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667    2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6506    3.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    3.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548    2.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    3.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9663    2.6618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    1.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0514    1.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6031   -0.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639   -1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9784   -0.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929   -0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929   -1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6929   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1218   -1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8363   -0.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508   -1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5508   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2652   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9797   -1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6942   -1.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4086   -1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1231   -1.3309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1231   -0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8376   -1.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5521   -1.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2652   -0.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9797   -0.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -1.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222   -2.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326   -3.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -2.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6971   -2.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -3.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510   -2.1373    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  3 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292029

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC1OC(=O)CC(O)CC(OC)\C=C/C=C\CC(OC)C2=COC(CC(O)C1(C)C)=N2)C(C)CCC(=O)C(C)C(C\C=C\N(C)C=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C39H62N2O11/c1-26(17-18-31(44)27(2)32(48-7)16-13-19-41(5)25-42)34(50-9)22-36-39(3,4)35(45)23-37-40-30(24-51-37)33(49-8)15-12-10-11-14-29(47-6)20-28(43)21-38(46)52-36/h10-14,19,24-29,32-36,43,45H,15-18,20-23H2,1-9H3/b12-10-,14-11-,19-13+

> <INCHI_KEY>
RAJHHZKPZIVDFF-OKKIHLRPSA-N

> <FORMULA>
C39H62N2O11

> <MOLECULAR_WEIGHT>
734.928

> <EXACT_MASS>
734.435360824

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.58616553194821

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1E)-11-[(12Z,14Z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-N-methylformamide

> <JCHEM_LOGP>
2.920576338666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.974239981228372

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.075478316818472

> <JCHEM_PKA_STRONGEST_BASIC>
0.022043173722151477

> <JCHEM_POLAR_SURFACE_AREA>
167.09

> <JCHEM_REFRACTIVITY>
198.42510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E)-11-[(12Z,14Z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-N-methylformamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.400  -5.359   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.569  -3.828   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.671  -2.916   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.024  -1.542   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.235  -0.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.060   1.495   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.830   2.829   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.991   3.840   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.418   4.420   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.081   5.922   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.214   6.965   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.956   4.504   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.011   5.626   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.404   4.969   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.209   3.441   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.696   3.154   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       8.615   1.967   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.075   0.497   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.600   0.709   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.032  -1.042   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.459  -0.463   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.136  -2.116   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.492  -2.484   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.826  -3.254   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.160  -2.484   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.160  -0.944   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.493  -0.174   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.493  -3.254   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.493  -4.794   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.827  -2.484   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.161  -3.254   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.494  -2.484   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.494  -0.944   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      17.828  -3.254   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.828  -4.794   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.162  -2.484   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.495  -3.254   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.829  -2.484   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.163  -3.254   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      24.496  -2.484   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      24.496  -0.944   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.830  -3.254   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      27.164  -2.484   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      19.162  -0.944   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.495  -0.174   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.513  -3.673   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.201  -4.480   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.781  -5.906   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.699  -4.816   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.168  -4.647   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.749  -6.129   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.775  -3.990   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   12                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   46                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   44                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   36   45                                                       
CONECT   45   44                                                            
CONECT   46   23   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    3                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  106    0
END

View in JSmol

Synonyms

Value	Source
Rhizopodin	MeSH

Chemical Formula

C₃₉H₆₂N₂O₁₁

Average Mass

734.9280 Da

Monoisotopic Mass

734.43536 Da

IUPAC Name

N-[(1E)-11-[(12Z,14Z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-N-methylformamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(CC1OC(=O)CC(O)CC(OC)\C=C/C=C\CC(OC)C2=COC(CC(O)C1(C)C)=N2)C(C)CCC(=O)C(C)C(C\C=C\N(C)C=O)OC

InChI Identifier

InChI=1S/C39H62N2O11/c1-26(17-18-31(44)27(2)32(48-7)16-13-19-41(5)25-42)34(50-9)22-36-39(3,4)35(45)23-37-40-30(24-51-37)33(49-8)15-12-10-11-14-29(47-6)20-28(43)21-38(46)52-36/h10-14,19,24-29,32-36,43,45H,15-18,20-23H2,1-9H3/b12-10-,14-11-,19-13+

InChI Key

RAJHHZKPZIVDFF-OKKIHLRPSA-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
Myxococcus stipitatus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxazoles. Oxazoles are compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

Oxazoles

Alternative Parents

Substituents

Heteroaromatic compound
Oxazole
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Ketone
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Oxacycle
Azacycle
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.92	ChemAxon
pKa (Strongest Acidic)	14.08	ChemAxon
pKa (Strongest Basic)	0.022	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	167.09 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	198.43 m³·mol⁻¹	ChemAxon
Polarizability	79.59 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

C00016826

Chemspider ID

4943900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6439497

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide (NP0292029)

MOL for NP0292029 (n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

3D MOL for NP0292029 (n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

3D SDF for NP0292029 (n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

3D-SDF for NP0292029 (n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

PDB for NP0292029 (n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

3D PDB for NP0292029 (n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

SMILES for NP0292029 (n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

INCHI for NP0292029 (n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

Structure for NP0292029 (n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)

3D Structure for NP0292029 (n-[(1e)-11-[(12z,14z)-3,9-dihydroxy-11,17-dimethoxy-4,4-dimethyl-7-oxo-6,20-dioxa-21-azabicyclo[16.2.1]henicosa-1(21),12,14,18-tetraen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-n-methylformamide)