NP-MRD: Showing NP-Card for 2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid (NP0322207)

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Record Information

Version

2.0

Created at

2022-09-12 00:51:01 UTC

Updated at

2022-09-12 00:51:01 UTC

NP-MRD ID

NP0322207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid

Description

2-[(4Z)-4-[(2E,4E,6E,8E,10Z,12E)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171503542D          

 46 48  0  0  0  0            999 V2000
    2.1858  -14.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858  -15.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533  -15.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983  -16.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832  -17.1734    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7733  -16.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184  -15.7213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 43 44  2  0  0  0  0
 24 45  1  0  0  0  0
 14 46  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004171503542D          

 46 48  0  0  0  0            999 V2000
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    0.9897  -20.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252  -20.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403  -21.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759  -22.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6909  -22.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265  -23.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416  -24.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8771  -25.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922  -25.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278  -26.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428  -27.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784  -27.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935  -28.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290  -29.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360  -29.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491  -28.9155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222  -30.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367  -30.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512  -30.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512  -29.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656  -30.7005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686  -30.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3970  -31.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101  -31.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386  -32.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540  -33.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1175  -33.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5591  -32.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437  -32.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3876  -31.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007  -31.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0165  -30.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040  -30.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7270  -28.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0198  -21.3505    0.0000 Cl  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  8  6  1  4  0  0  0
  8  9  2  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 33 43  1  0  0  0  0
 25 43  1  0  0  0  0
 43 44  2  0  0  0  0
 24 45  1  0  0  0  0
 14 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(Cl)C(O1)C=CC=C\C=C\C(\Cl)=C\C=C\C=C\C=C\C=C\C(\O)=C1/C(=O)C(CC(N)=O)N(C2OCC(O)C(O)C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H38Cl2N2O9/c1-20-17-22(35)26(46-20)16-12-8-7-10-14-21(34)13-9-5-3-2-4-6-11-15-24(38)28-29(41)23(18-27(36)40)37(32(28)44)33-31(43)30(42)25(39)19-45-33/h2-16,20,22-23,25-26,30-31,33,38-39,42-43H,17-19H2,1H3,(H2,36,40)/b3-2+,6-4+,8-7?,9-5+,14-10+,15-11+,16-12?,21-13-,28-24-

> <INCHI_KEY>
HQSONZSAXNUXGI-WXNIQRFHSA-N

> <FORMULA>
C33H38Cl2N2O9

> <MOLECULAR_WEIGHT>
677.57

> <EXACT_MASS>
676.1954362

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
73.51783983339136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4Z)-4-[(2E,4E,6E,8E,10Z,12E)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]acetamide

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
1.749602688

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.552521192136997

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.214987096554949

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9494780312860084

> <JCHEM_POLAR_SURFACE_AREA>
179.85

> <JCHEM_REFRACTIVITY>
183.38000000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4Z)-4-[(2E,4E,6E,8E,10Z,12E)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]acetamide

> <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  C   UNK     0       4.080 -26.901   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.080 -28.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.326 -29.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.850 -30.811   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       5.755 -32.057   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       3.310 -30.811   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.834 -29.346   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.405 -32.057   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.031 -33.464   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.126 -34.710   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.753 -36.117   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.847 -37.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.474 -38.769   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.569 -40.015   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.195 -41.422   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.290 -42.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.916 -44.075   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.011 -45.321   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.637 -46.728   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.732 -47.973   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.358 -49.380   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.453 -50.626   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.080 -52.033   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.174 -53.279   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.801 -54.686   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.307 -55.006   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.452 -53.976   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.468 -56.538   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.802 -57.308   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.136 -56.538   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.136 -54.998   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       6.469 -57.308   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       1.061 -57.164   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.741 -58.670   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.886 -59.701   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.565 -61.207   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.101 -61.683   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.219 -63.189   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.044 -60.653   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.508 -61.128   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.723 -59.146   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.868 -58.116   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.031 -56.019   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.501 -56.180   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.357 -53.118   0.000  0.00  0.00           O+0
HETATM   46 Cl   UNK     0       0.037 -39.854   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   46                                                  
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                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   45                                                  
CONECT   25   24   26   43                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   43                                                  
CONECT   34   33   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34   42                                                  
CONECT   42   41                                                            
CONECT   43   33   25   44                                                  
CONECT   44   43                                                            
CONECT   45   24                                                            
CONECT   46   14                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Value	Source
2-[(4Z)-4-[(2E,4E,6E,8E,10Z,12E)-11-Chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidate	Generator

Chemical Formula

C₃₃H₃₈Cl₂N₂O₉

Average Mass

677.5700 Da

Monoisotopic Mass

676.19544 Da

IUPAC Name

2-[(4Z)-4-[(2E,4E,6E,8E,10Z,12E)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]acetamide

Traditional Name

2-[(4Z)-4-[(2E,4E,6E,8E,10Z,12E)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC1CC(Cl)C(O1)C=CC=C\C=C\C(\Cl)=C\C=C\C=C\C=C\C=C\C(\O)=C1/C(=O)C(CC(N)=O)N(C2OCC(O)C(O)C2O)C1=O

InChI Identifier

InChI=1S/C33H38Cl2N2O9/c1-20-17-22(35)26(46-20)16-12-8-7-10-14-21(34)13-9-5-3-2-4-6-11-15-24(38)28-29(41)23(18-27(36)40)37(32(28)44)33-31(43)30(42)25(39)19-45-33/h2-16,20,22-23,25-26,30-31,33,38-39,42-43H,17-19H2,1H3,(H2,36,40)/b3-2+,6-4+,8-7?,9-5+,14-10+,15-11+,16-12?,21-13-,28-24-

InChI Key

HQSONZSAXNUXGI-WXNIQRFHSA-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

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glycosylamines

Alternative Parents

Substituents

N-glycosyl compound
N-alkylpyrrolidine
3-pyrrolidone
2-pyrrolidone
Pyrrolidone
Oxane
Monosaccharide
Vinylogous acid
Tetrahydrofuran
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic ketone
Secondary alcohol
Lactam
Ketone
Carboxamide group
Oxacycle
Azacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Polyol
Ether
Enol
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.91	ALOGPS
logP	1.75	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	5.21	ChemAxon
pKa (Strongest Basic)	-0.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	179.85 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	183.38 m³·mol⁻¹	ChemAxon
Polarizability	73.52 Å³	ChemAxon
Number of Rings	3	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

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Wikipedia Link

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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 2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid (NP0322207)

MOL for NP0322207 (2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid)

3D MOL for NP0322207 (2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid)

3D SDF for NP0322207 (2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid)

3D-SDF for NP0322207 (2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid)

PDB for NP0322207 (2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid)

3D PDB for NP0322207 (2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid)

SMILES for NP0322207 (2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid)

INCHI for NP0322207 (2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid)

Structure for NP0322207 (2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid)

3D Structure for NP0322207 (2-[(4z)-4-[(2e,4e,6e,8e,10z,12e)-11-chloro-17-(3-chloro-5-methyloxolan-2-yl)-1-hydroxyheptadeca-2,4,6,8,10,12,14,16-octaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl]ethanimidic acid)