NP-MRD: Showing NP-Card for 7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide (NP0315313)

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Record Information

Version

2.0

Created at

2022-09-11 13:53:01 UTC

Updated at

2022-09-11 13:53:01 UTC

NP-MRD ID

NP0315313

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide

Description

7,9-Dibromo-N-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]Deca-2,6-dien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]Deca-2,6-diene-3-carboxamide belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide is found in Agelas oroides. 7,9-Dibromo-N-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]Deca-2,6-dien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]Deca-2,6-diene-3-carboxamide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171516512D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004171516512D          

 50 54  0  0  0  0            999 V2000
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    1.1514   -8.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -7.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -7.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188   -7.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -7.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442   -6.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -6.1830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3407   -5.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -4.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1612   -5.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -5.0206    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -6.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173   -6.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4774   -8.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919   -8.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -8.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208   -8.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208   -7.2762    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3353   -8.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353   -9.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208   -9.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -9.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1919   -9.7512    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.0498   -9.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7643   -9.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498  -10.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7643  -10.9887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7643  -11.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0498  -12.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4787  -12.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2324  -11.8906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7844  -12.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3719  -13.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5650  -13.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1924  -13.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5280  -14.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3484  -14.1443    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.0430  -14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3786  -15.4792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2226  -14.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7376  -15.3067    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8870  -13.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0665  -13.7994    0.0000 O   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  2  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
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 40 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0315313

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(CNC(=O)C1=NOC2(C1)C=C(Br)C(=O)C(Br)C2O)COC1=C(Br)C=C(C=C1Br)C(O)CNC(=O)C1=NOC2(C1)C=C(Br)C(=O)C(Br)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C29H26Br6N4O11/c30-12-1-10(18(41)8-37-27(47)17-6-29(50-39-17)4-15(33)22(43)20(35)25(29)45)2-13(31)23(12)48-9-11(40)7-36-26(46)16-5-28(49-38-16)3-14(32)21(42)19(34)24(28)44/h1-4,11,18-20,24-25,40-41,44-45H,5-9H2,(H,36,46)(H,37,47)

> <INCHI_KEY>
CFXBKEVRDPAWHM-UHFFFAOYSA-N

> <FORMULA>
C29H26Br6N4O11

> <MOLECULAR_WEIGHT>
1085.968

> <EXACT_MASS>
1079.669836

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
81.30881842463124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,9-dibromo-N-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.6031821136666666

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.84985816654984

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.409570309530626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.206260168439937

> <JCHEM_POLAR_SURFACE_AREA>
225.66999999999996

> <JCHEM_REFRACTIVITY>
195.93120000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,9-dibromo-N-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       8.891 -13.582   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.891 -15.122   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.557 -15.892   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       6.223 -15.122   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.890 -15.892   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.890 -17.432   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.556 -15.122   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.149 -15.749   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.119 -14.604   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.889 -13.270   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.395 -13.591   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.357 -13.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.269 -11.703   0.000  0.00  0.00           C+0
HETATM   14 Br   UNK     0      -1.801 -11.542   0.000  0.00  0.00          Br+0
HETATM   15  C   UNK     0       0.636 -10.457   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.010  -9.050   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.168 -10.618   0.000  0.00  0.00           C+0
HETATM   18 Br   UNK     0       3.073  -9.372   0.000  0.00  0.00          Br+0
HETATM   19  C   UNK     0       2.794 -12.025   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.326 -12.185   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.225 -15.892   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.558 -15.122   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.892 -15.892   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.226 -15.122   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0      14.226 -13.582   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0      15.559 -15.892   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.559 -17.432   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.226 -18.202   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.892 -17.432   0.000  0.00  0.00           C+0
HETATM   30 Br   UNK     0      11.558 -18.202   0.000  0.00  0.00          Br+0
HETATM   31  C   UNK     0      16.893 -18.202   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.227 -17.432   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      16.893 -19.742   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      18.227 -20.512   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      18.227 -22.052   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.893 -22.822   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.560 -22.822   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      20.967 -22.196   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0      21.998 -23.340   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      21.228 -24.674   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.721 -24.354   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.759 -24.835   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.386 -26.242   0.000  0.00  0.00           C+0
HETATM   44 Br   UNK     0      24.917 -26.403   0.000  0.00  0.00          Br+0
HETATM   45  C   UNK     0      22.480 -27.488   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      23.107 -28.894   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      20.949 -27.327   0.000  0.00  0.00           C+0
HETATM   48 Br   UNK     0      20.044 -28.573   0.000  0.00  0.00          Br+0
HETATM   49  C   UNK     0      20.322 -25.920   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.791 -25.759   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   19                                             
CONECT   11   10    7                                                       
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    2   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29                                                            
CONECT   31   27   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42   49                                             
CONECT   41   40   37                                                       
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₂₆Br₆N₄O₁₁

Average Mass

1085.9680 Da

Monoisotopic Mass

1079.66984 Da

IUPAC Name

7,9-dibromo-N-(3-{2,6-dibromo-4-[2-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-1-hydroxyethyl]phenoxy}-2-hydroxypropyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

OC(CNC(=O)C1=NOC2(C1)C=C(Br)C(=O)C(Br)C2O)COC1=C(Br)C=C(C=C1Br)C(O)CNC(=O)C1=NOC2(C1)C=C(Br)C(=O)C(Br)C2O

InChI Identifier

InChI=1S/C29H26Br6N4O11/c30-12-1-10(18(41)8-37-27(47)17-6-29(50-39-17)4-15(33)22(43)20(35)25(29)45)2-13(31)23(12)48-9-11(40)7-36-26(46)16-5-28(49-38-16)3-14(32)21(42)19(34)24(28)44/h1-4,11,18-20,24-25,40-41,44-45H,5-9H2,(H,36,46)(H,37,47)

InChI Key

CFXBKEVRDPAWHM-UHFFFAOYSA-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
Agelas oroides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Cyclohexenone
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Alpha-haloketone
Isoxazoline
Halohydrin
Ketone
Carboxamide group
Oxime ether
Secondary alcohol
Secondary carboxylic acid amide
Bromohydrin
Cyclic ketone
Bromoalkene
Ether
Carboxylic acid derivative
Vinyl bromide
Vinyl halide
Oxacycle
Azacycle
Organoheterocyclic compound
Haloalkene
Alcohol
Organohalogen compound
Organobromide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Alkyl halide
Alkyl bromide
Organic nitrogen 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	3.51	ALOGPS
logP	3.6	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.41	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	225.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.93 m³·mol⁻¹	ChemAxon
Polarizability	81.31 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide (NP0315313)

MOL for NP0315313 (7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

3D MOL for NP0315313 (7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

3D SDF for NP0315313 (7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

3D-SDF for NP0315313 (7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

PDB for NP0315313 (7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

3D PDB for NP0315313 (7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

SMILES for NP0315313 (7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

INCHI for NP0315313 (7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

Structure for NP0315313 (7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

3D Structure for NP0315313 (7,9-dibromo-n-(2-{3,5-dibromo-4-[3-({7,9-dibromo-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl}formamido)-2-hydroxypropoxy]phenyl}-2-hydroxyethyl)-10-hydroxy-8-oxo-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)