NP-MRD: Showing NP-Card for 2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid (NP0212757)

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Record Information

Version

2.0

Created at

2022-09-05 11:31:17 UTC

Updated at

2022-09-05 11:31:17 UTC

NP-MRD ID

NP0212757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid

Description

2-(But-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]Hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydro-1H-indene-5-carboxylic acid belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. 2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid is found in Helminthosporium velutinum. Based on a literature review very few articles have been published on 2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]Hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydro-1H-indene-5-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213312D          

 45 49  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309052213312D          

 45 49  0  0  0  0            999 V2000
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    3.4835    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    2.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6254    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1774    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9844    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364    0.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2393    2.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225    0.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155    0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8606   -0.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    0.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -0.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287   -2.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536   -1.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -2.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4029   -3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8878   -4.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5523   -4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0372   -5.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8746   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -2.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -1.6511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6051   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4835    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348    0.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 35  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  4  0  0  0
 40 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0212757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC12C(O)=NC(=O)C1(C(=O)C1C3C(CC1(O)C(=O)C=CC)CC(CC3C)C(O)=O)C21C(=O)C(Cl)=C(C=CC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H40ClNO9/c1-5-8-9-10-13-32-29(43)36-30(44)34(32,33(32)25(38)20(11-6-2)24(35)27(33)40)26(39)23-22-17(4)14-18(28(41)42)15-19(22)16-31(23,45)21(37)12-7-3/h6-7,11-12,17-19,22-23,45H,5,8-10,13-16H2,1-4H3,(H,41,42)(H,36,43,44)

> <INCHI_KEY>
KBWKWUJPGLJPHK-UHFFFAOYSA-N

> <FORMULA>
C34H40ClNO9

> <MOLECULAR_WEIGHT>
642.14

> <EXACT_MASS>
641.2391596

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.07113335361322

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydro-1H-indene-5-carboxylic acid

> <JCHEM_LOGP>
5.881115016333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.662118114237823

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7944236335720363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8290265404008297

> <JCHEM_POLAR_SURFACE_AREA>
175.46999999999997

> <JCHEM_REFRACTIVITY>
166.36999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       6.503   8.815   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.733   7.482   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.503   6.148   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.733   4.814   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.193   4.814   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.503   3.481   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.096   2.854   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.749   4.386   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.994   3.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.501   3.801   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.531   2.656   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.038   2.976   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.068   1.832   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      13.513   4.441   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.055   1.192   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.549   0.871   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.073  -0.593   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.519   2.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.979   2.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.073   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.542   0.931   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.700  -0.637   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.164  -0.161   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.640   1.304   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0       9.070  -1.407   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.164  -2.653   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.640  -4.117   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.700  -2.177   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.073  -3.584   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.979  -4.830   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.352  -6.236   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.257  -7.482   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.631  -8.889   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.536 -10.135   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.366  -1.407   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.461  -2.653   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.937  -4.117   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.996  -2.177   0.000  0.00  0.00           C+0
HETATM   39 Cl   UNK     0       1.750  -3.082   0.000  0.00  0.00          Cl+0
HETATM   40  C   UNK     0       2.996  -0.637   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.750   0.268   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.343  -0.358   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.902   0.547   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.461  -0.161   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.985   1.304   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   19                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18    6   20                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28   35                                             
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   22   29   35                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   28   22   36   44                                             
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   40   35   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
2-(But-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydro-1H-indene-5-carboxylate	Generator

Chemical Formula

C₃₄H₄₀ClNO₉

Average Mass

642.1400 Da

Monoisotopic Mass

641.23916 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCC12C(O)=NC(=O)C1(C(=O)C1C3C(CC1(O)C(=O)C=CC)CC(CC3C)C(O)=O)C21C(=O)C(Cl)=C(C=CC)C1=O

InChI Identifier

InChI=1S/C34H40ClNO9/c1-5-8-9-10-13-32-29(43)36-30(44)34(32,33(32)25(38)20(11-6-2)24(35)27(33)40)26(39)23-22-17(4)14-18(28(41)42)15-19(22)16-31(23,45)21(37)12-7-3/h6-7,11-12,17-19,22-23,45H,5,8-10,13-16H2,1-4H3,(H,41,42)(H,36,43,44)

InChI Key

KBWKWUJPGLJPHK-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
Helminthosporium velutinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Monoterpenoid
Azaspirodecane
Piperidinedione
Piperidinone
Delta-lactam
2-pyrrolidone
Pyrrolidone
Piperidine
Alpha-haloketone
Alpha-chloroketone
Vinylogous halide
Alpha,beta-unsaturated ketone
Tertiary alcohol
Pyrrolidine
Carboxylic acid imide, n-unsubstituted
Enone
Dicarboximide
Cyclic alcohol
Carboxylic acid imide
Alpha-hydroxy ketone
Acryloyl-group
Lactam
Ketone
Azacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
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	5.88	ChemAxon
pKa (Strongest Acidic)	3.79	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	175.47 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.37 m³·mol⁻¹	ChemAxon
Polarizability	67.07 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

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Phenol Explorer Compound ID

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Chemspider ID

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PubChem Compound

163085305

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References

General References

LOTUS database [Link]

Showing NP-Card for 2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid (NP0212757)

MOL for NP0212757 (2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid)

3D MOL for NP0212757 (2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid)

3D SDF for NP0212757 (2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid)

3D-SDF for NP0212757 (2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid)

PDB for NP0212757 (2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid)

3D PDB for NP0212757 (2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid)

SMILES for NP0212757 (2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid)

INCHI for NP0212757 (2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid)

Structure for NP0212757 (2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid)

3D Structure for NP0212757 (2-(but-2-enoyl)-1-{[4'-chloro-1-hexyl-2-hydroxy-2',4,5'-trioxo-3'-(prop-1-en-1-yl)-3-azaspiro[bicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3'-dien-5-yl]carbonyl}-2-hydroxy-7-methyl-octahydroindene-5-carboxylic acid)