NP-MRD: Showing NP-Card for (5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide (NP0173433)

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Record Information

Version

2.0

Created at

2022-09-03 10:34:00 UTC

Updated at

2022-09-03 10:34:01 UTC

NP-MRD ID

NP0173433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide

Description

CHEMBL449098 belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals. (5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide is found in Aplysina gerardogreeni. Based on a literature review very few articles have been published on CHEMBL449098.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032212342D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309032212342D          

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   -0.1488   -7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -6.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2801   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1380   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525   -6.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -7.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2814   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -5.3974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1746   -5.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5871   -5.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0721   -5.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8925   -5.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3775   -4.6917    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.2281   -6.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9120   -5.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8545   -4.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8012   -6.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6017   -6.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432   -6.7803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0787   -7.5340    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -6.6941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4378   -7.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -6.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -6.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690   -5.9404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -5.1397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0619   -5.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125   -4.3860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7330   -4.2998    0.0000 Br  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
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  2  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
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  1  6  0  0  0
 26 39  1  0  0  0  0
 23 39  1  0  0  0  0
 11 40  2  0  0  0  0
 40 41  1  0  0  0  0
  9 41  1  6  0  0  0
  9 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0173433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1(OC)[C@@H](Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCCNC(=O)C2=NO[C@@]3(C2)C=C(Br)C(OC)(OC)[C@@H](Br)[C@@H]3O)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C27H36Br4N4O10/c1-40-26(41-2)16(28)12-24(20(36)18(26)30)10-14(34-44-24)22(38)32-8-6-5-7-9-33-23(39)15-11-25(45-35-15)13-17(29)27(42-3,43-4)19(31)21(25)37/h12-13,18-21,36-37H,5-11H2,1-4H3,(H,32,38)(H,33,39)/t18-,19-,20-,21-,24-,25-/m0/s1

> <INCHI_KEY>
UVBBEALTRKXRMG-FYVXYBBASA-N

> <FORMULA>
C27H36Br4N4O10

> <MOLECULAR_WEIGHT>
896.219

> <EXACT_MASS>
891.916495

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
74.96702438926388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,9S,10R)-7,9-dibromo-N-(5-{[(5S,9S,10R)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.4398431176666655

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.017570188416123

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.433196748312227

> <JCHEM_PKA_STRONGEST_BASIC>
0.4149176002236381

> <JCHEM_POLAR_SURFACE_AREA>
178.76

> <JCHEM_REFRACTIVITY>
175.11839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,9S,10R)-7,9-dibromo-N-(5-{[(5S,9S,10R)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.177  -4.353   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.107  -5.461   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.532  -6.941   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.916  -6.266   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.023  -4.730   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.000  -7.102   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0      -2.095  -5.856   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0      -2.374  -8.509   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.279  -9.755   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.772 -10.075   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.611 -11.607   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.278 -12.377   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.278 -13.917   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.056 -11.607   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       2.390 -12.377   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.723 -11.607   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.057 -12.377   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.391 -11.607   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.724 -12.377   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.058 -11.607   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.392 -12.377   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.392 -13.917   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.725 -11.607   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      11.886 -10.075   0.000  0.00  0.00           N+0
HETATM   25  O   UNK     0      13.393  -9.755   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.163 -11.089   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.068  -9.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.599 -10.004   0.000  0.00  0.00           C+0
HETATM   29 Br   UNK     0      17.505  -8.758   0.000  0.00  0.00          Br+0
HETATM   30  C   UNK     0      17.226 -11.411   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.502 -10.550   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.395  -9.013   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      18.296 -12.518   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      19.790 -12.146   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.321 -12.657   0.000  0.00  0.00           C+0
HETATM   36 Br   UNK     0      16.947 -14.063   0.000  0.00  0.00          Br+0
HETATM   37  C   UNK     0      14.789 -12.496   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.884 -13.741   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.132 -12.233   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      -3.018 -12.233   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      -4.049 -11.089   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.810  -9.594   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.716 -10.840   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -5.437  -8.187   0.000  0.00  0.00           C+0
HETATM   45 Br   UNK     0      -6.968  -8.026   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6   44                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   41   42                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   40                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   39                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   37   39                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33   35                                             
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   26   38                                                  
CONECT   38   37                                                            
CONECT   39   26   23                                                       
CONECT   40   11   41                                                       
CONECT   41   40    9                                                       
CONECT   42    9   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₆Br₄N₄O₁₀

Average Mass

896.2190 Da

Monoisotopic Mass

891.91650 Da

IUPAC Name

(5S,9S,10R)-7,9-dibromo-N-(5-{[(5S,9S,10R)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1(OC)[C@@H](Br)[C@H](O)[C@]2(CC(=NO2)C(=O)NCCCCCNC(=O)C2=NO[C@@]3(C2)C=C(Br)C(OC)(OC)[C@@H](Br)[C@@H]3O)C=C1Br

InChI Identifier

InChI=1S/C27H36Br4N4O10/c1-40-26(41-2)16(28)12-24(20(36)18(26)30)10-14(34-44-24)22(38)32-8-6-5-7-9-33-23(39)15-11-25(45-35-15)13-17(29)27(42-3,43-4)19(31)21(25)37/h12-13,18-21,36-37H,5-11H2,1-4H3,(H,32,38)(H,33,39)/t18-,19-,20-,21-,24-,25-/m0/s1

InChI Key

UVBBEALTRKXRMG-FYVXYBBASA-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
Aplysina gerardogreeni	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Ketals

Alternative Parents

Substituents

Ketal
Isoxazoline
Bromohydrin
Carboxamide group
Halohydrin
Oxime ether
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Bromoalkene
Vinyl bromide
Vinyl halide
Organoheterocyclic compound
Haloalkene
Organobromide
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organonitrogen compound
Alkyl bromide
Alkyl halide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	3.64	ALOGPS
logP	3.44	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.43	ChemAxon
pKa (Strongest Basic)	0.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	175.12 m³·mol⁻¹	ChemAxon
Polarizability	74.97 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23284656

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44424478

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide (NP0173433)

MOL for NP0173433 ((5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

3D MOL for NP0173433 ((5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

3D SDF for NP0173433 ((5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

3D-SDF for NP0173433 ((5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

PDB for NP0173433 ((5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

3D PDB for NP0173433 ((5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

SMILES for NP0173433 ((5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

INCHI for NP0173433 ((5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

Structure for NP0173433 ((5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)

3D Structure for NP0173433 ((5s,9s,10r)-7,9-dibromo-n-(5-{[(5s,9s,10r)-7,9-dibromo-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-dien-3-yl]formamido}pentyl)-10-hydroxy-8,8-dimethoxy-1-oxa-2-azaspiro[4.5]deca-2,6-diene-3-carboxamide)