NP-MRD: Showing NP-Card for (2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium (NP0268937)

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Record Information

Version

2.0

Created at

2022-09-08 14:13:19 UTC

Updated at

2022-09-08 14:13:19 UTC

NP-MRD ID

NP0268937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium

Description

138590-55-3 Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine. (2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium is found in Pseudoceratina verrucosa. Based on a literature review very few articles have been published on 138590-55-3.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216132D          

 36 38  0  0  1  0            999 V2000
   -6.8661    6.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0456    6.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7101    6.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8896    5.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4046    6.5978    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    5.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7335    5.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389    4.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8594    4.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1950    5.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0155    5.4354    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320    4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457    3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    3.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    3.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313    2.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0023    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5700    1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9990   -0.6077    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7135   -1.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865   -1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    0.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1411    1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734    0.6298    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994    3.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4514    3.7948    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  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
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 24 25  2  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 35  2  0  0  0  0
 35 36  1  0  0  0  0
  8 36  1  0  0  0  0
M  CHG  1  28   1
M  END

     RDKit          3D

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    4.4654   -2.4231    2.8788 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7758   -0.2598    1.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -0.3735    2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3014   -1.6245    1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6068    0.6379    3.7961 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0411    0.7077    0.9538 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    1.4628    0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6522    0.7282   -5.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9262    1.9745   -4.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767    0.5693   -4.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510    0.9885    0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9604    3.0790    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737   -0.8964   -1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4393    0.3339    2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4216   -1.3012    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317   -3.3628    2.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.6855    2.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2058    0.5019    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4  6  1  0
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  8 12  1  0
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 35 36  1  0
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 22 23  1  0
 22 24  1  0
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 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 25 32  1  0
 32 33  2  0
 33 34  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  3  1  0
  8 36  1  1
 33 21  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  1
  7 41  1  0
 12 43  1  0
 12 44  1  0
 15 45  1  0
 17 46  1  0
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 30 61  1  0
 30 62  1  0
 31 63  1  0
 31 64  1  0
 31 65  1  0
 32 66  1  0
  9 42  1  0
M  CHG  1  28   1
M  END


  Mrv1652309082216132D          

 36 38  0  0  1  0            999 V2000
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   -6.0456    6.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4046    6.5978    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    5.1767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.0155    5.4354    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2320    4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  2  0  0  0  0
 21 33  1  0  0  0  0
 33 34  1  0  0  0  0
 13 35  2  0  0  0  0
 35 36  1  0  0  0  0
  8 36  1  0  0  0  0
M  CHG  1  28   1
M  END
> <DATABASE_ID>
NP0268937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)[C@@H](O)C2(CC(=NO2)C(O)=NCCCOC2=C(Br)C=C(CC[N+](C)(C)C)C=C2Br)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C24H29Br4N3O5/c1-31(2,3)8-6-14-10-15(25)20(16(26)11-14)35-9-5-7-29-23(33)18-13-24(36-30-18)12-17(27)21(34-4)19(28)22(24)32/h10-12,22,32H,5-9,13H2,1-4H3/p+1/t22-,24?/m1/s1

> <INCHI_KEY>
VEDYDCILGPEVAY-LETIRJCYSA-O

> <FORMULA>
C24H30Br4N3O5

> <MOLECULAR_WEIGHT>
760.135

> <EXACT_MASS>
755.891349

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
63.71395226601517

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{3,5-dibromo-4-[3-({[(10S)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium

> <JCHEM_LOGP>
-0.04761679325461081

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.388753674381753

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.358191390749727

> <JCHEM_PKA_STRONGEST_BASIC>
3.447704680644602

> <JCHEM_POLAR_SURFACE_AREA>
92.87

> <JCHEM_REFRACTIVITY>
167.45149999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2-{3,5-dibromo-4-[3-({[(10S)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -12.817  12.799   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -11.285  12.638   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -10.659  11.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.127  11.070   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -8.222  12.316   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0      -8.501   9.663   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.969   9.502   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.406   8.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.938   8.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.564   9.985   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0     -13.096  10.146   0.000  0.00  0.00          Br+0
HETATM   12  C   UNK     0      -7.900   8.097   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.739   6.566   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.405   5.796   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.071   6.566   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -6.405   4.256   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -5.071   3.486   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.738   4.256   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.404   3.486   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.070   4.256   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.263   3.486   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.597   4.256   0.000  0.00  0.00           C+0
HETATM   23 Br   UNK     0       1.597   5.796   0.000  0.00  0.00          Br+0
HETATM   24  C   UNK     0       2.931   3.486   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.931   1.946   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.264   1.176   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.264  -0.364   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       5.598  -1.134   0.000  0.00  0.00           N+1
HETATM   29  C   UNK     0       6.932  -1.904   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.828  -2.468   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.368   0.199   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.597   1.176   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.263   1.946   0.000  0.00  0.00           C+0
HETATM   34 Br   UNK     0      -1.070   1.176   0.000  0.00  0.00          Br+0
HETATM   35  N   UNK     0      -9.146   5.939   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0     -10.176   7.084   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12   36                                             
CONECT    9    8   10                                                       
CONECT   10    9    3   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13                                                       
CONECT   13   12   14   35                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   33                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   25   33                                                       
CONECT   33   32   21   34                                                  
CONECT   34   33                                                            
CONECT   35   13   36                                                       
CONECT   36   35    8                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₀Br₄N₃O₅

Average Mass

760.1350 Da

Monoisotopic Mass

755.89135 Da

IUPAC Name

(2-{3,5-dibromo-4-[3-({[(10S)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium

Traditional Name

(2-{3,5-dibromo-4-[3-({[(10S)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

COC1=C(Br)[C@@H](O)C2(CC(=NO2)C(O)=NCCCOC2=C(Br)C=C(CC[N+](C)(C)C)C=C2Br)C=C1Br

InChI Identifier

InChI=1S/C24H29Br4N3O5/c1-31(2,3)8-6-14-10-15(25)20(16(26)11-14)35-9-5-7-29-23(33)18-13-24(36-30-18)12-17(27)21(34-4)19(28)22(24)32/h10-12,22,32H,5-9,13H2,1-4H3/p+1/t22-,24?/m1/s1

InChI Key

VEDYDCILGPEVAY-LETIRJCYSA-O

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
Pseudoceratina verrucosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenethylamines. Phenethylamines are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Phenethylamines

Alternative Parents

Substituents

Phenethylamine
Phenoxy compound
Phenol ether
Aralkylamine
Halobenzene
Bromobenzene
Alkyl aryl ether
Aryl halide
Aryl bromide
Tetraalkylammonium salt
Quaternary ammonium salt
Isoxazoline
Secondary carboxylic acid amide
Secondary alcohol
Oxime ether
Halohydrin
Carboxamide group
Bromohydrin
Oxacycle
Azacycle
Bromoalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl bromide
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Carbonyl group
Amine
Alcohol
Organic cation
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	-0.048	ChemAxon
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	3.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.87 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	167.45 m³·mol⁻¹	ChemAxon
Polarizability	63.71 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

155383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

178506

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium (NP0268937)

MOL for NP0268937 ((2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium)

3D MOL for NP0268937 ((2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium)

3D SDF for NP0268937 ((2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium)

3D-SDF for NP0268937 ((2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium)

PDB for NP0268937 ((2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium)

3D PDB for NP0268937 ((2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium)

SMILES for NP0268937 ((2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium)

INCHI for NP0268937 ((2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium)

Structure for NP0268937 ((2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium)

3D Structure for NP0268937 ((2-{3,5-dibromo-4-[3-({[(10s)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl](hydroxy)methylidene}amino)propoxy]phenyl}ethyl)trimethylazanium)