NP-MRD: Showing NP-Card for 2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid (NP0329625)

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Record Information

Version

2.0

Created at

2022-09-12 14:10:49 UTC

Updated at

2022-09-12 14:10:50 UTC

NP-MRD ID

NP0329625

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid

Description

2-{4-[11,15-Dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid belongs to the class of organic compounds known as glycosylamines. Glycosylamines 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). 2-{4-[11,15-Dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-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


  Mrv1533004251514162D          

 45 47  0  0  0  0            999 V2000
   12.2681   -5.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2681   -6.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9356   -6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6806   -7.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1656   -8.3185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8556   -7.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6007   -6.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707   -8.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5502   -8.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0653   -8.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9394   -9.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4545  -10.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340   -9.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491  -10.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286  -10.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437  -11.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232  -11.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383  -11.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178  -11.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329  -12.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
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 39 40  1  0  0  0  0
 31 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  2  0  0  0  0
 22 43  1  4  0  0  0
 12 44  1  0  0  0  0
  8 45  1  0  0  0  0
M  END

     RDKit          3D

 80 82  0  0  0  0  0  0  0  0999 V2000
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   13.0613    1.3888    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5856    1.3684    0.8169 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1100    1.9005    2.4602 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1541   -0.0413    0.6153 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6050   -0.2703   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251514162D          

 45 47  0  0  0  0            999 V2000
   12.2681   -5.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2681   -6.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9356   -6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6806   -7.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1656   -8.3185    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.8556   -7.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6007   -6.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3707   -8.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5502   -8.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0653   -8.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2448   -8.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7599   -9.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4545  -10.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340   -9.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1491  -10.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286  -10.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437  -11.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232  -11.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383  -11.8057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178  -11.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329  -12.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124  -12.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8604  -12.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319  -13.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067  -12.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078  -12.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078  -13.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067  -14.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222  -14.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929  -11.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202  -11.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048  -11.4607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179  -10.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6463  -10.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594   -9.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -9.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -9.0397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486  -10.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360  -10.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9999  -11.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355  -10.8325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685  -13.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0955  -10.2346    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7063   -9.0722    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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  4  0  0  0
 20 21  2  0  0  0  0
 21 22  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 41  1  0  0  0  0
 23 41  1  0  0  0  0
 41 42  2  0  0  0  0
 22 43  1  4  0  0  0
 12 44  1  0  0  0  0
  8 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0329625

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(Cl)C(O1)C(Cl)=CC=CC(Cl)=CC=CC=CC=CC=CC(O)=C1C(=O)C(CC(N)=O)N(C2OCC(O)C(O)C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H35Cl3N2O9/c1-17-14-20(34)29(45-17)19(33)12-9-11-18(32)10-7-5-3-2-4-6-8-13-22(37)25-26(40)21(15-24(35)39)36(30(25)43)31-28(42)27(41)23(38)16-44-31/h2-13,17,20-21,23,27-29,31,37-38,41-42H,14-16H2,1H3,(H2,35,39)

> <INCHI_KEY>
BJDOLCBECYAJRD-UHFFFAOYSA-N

> <FORMULA>
C31H35Cl3N2O9

> <MOLECULAR_WEIGHT>
685.98

> <EXACT_MASS>
684.1408138

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
71.40643234693228

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}acetamide

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
1.4591501136666667

> <ALOGPS_LOGS>
-5.27

> <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>
177.77760000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      22.901 -10.372   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.901 -11.912   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.146 -12.817   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.671 -14.282   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0      24.576 -15.528   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0      22.131 -14.282   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      21.655 -12.817   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      21.225 -15.528   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.694 -15.367   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.789 -16.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.257 -16.452   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.352 -17.698   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.820 -17.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.915 -18.783   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.384 -18.622   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.478 -19.868   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.947 -19.707   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.042 -20.952   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.510 -20.791   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.605 -22.037   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.073 -21.876   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.168 -23.122   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.637 -22.961   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.606 -24.106   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.926 -25.612   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.199 -23.479   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.134 -24.249   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.134 -25.789   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.199 -26.559   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      -2.468 -26.559   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       0.360 -21.948   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.784 -20.917   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.249 -21.393   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.393 -20.363   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.073 -18.856   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.218 -17.826   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.609 -18.381   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.288 -16.874   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.464 -19.411   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.001 -18.935   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.867 -21.628   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.493 -20.221   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.794 -24.529   0.000  0.00  0.00           O+0
HETATM   44 Cl   UNK     0      16.978 -19.105   0.000  0.00  0.00          Cl+0
HETATM   45 Cl   UNK     0      21.852 -16.935   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   45                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   44                                                  
CONECT   13   12   14                                                       
CONECT   14   13   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                                                       
CONECT   22   21   23   43                                                  
CONECT   23   22   24   41                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   41                                                  
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39                                                            
CONECT   41   31   23   42                                                  
CONECT   42   41                                                            
CONECT   43   22                                                            
CONECT   44   12                                                            
CONECT   45    8                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Value	Source
2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidate	Generator

Chemical Formula

C₃₁H₃₅Cl₃N₂O₉

Average Mass

685.9800 Da

Monoisotopic Mass

684.14081 Da

IUPAC Name

2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}acetamide

Traditional Name

2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-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(Cl)=CC=CC(Cl)=CC=CC=CC=CC=CC(O)=C1C(=O)C(CC(N)=O)N(C2OCC(O)C(O)C2O)C1=O

InChI Identifier

InChI=1S/C31H35Cl3N2O9/c1-17-14-20(34)29(45-17)19(33)12-9-11-18(32)10-7-5-3-2-4-6-8-13-22(37)25-26(40)21(15-24(35)39)36(30(25)43)31-28(42)27(41)23(38)16-44-31/h2-13,17,20-21,23,27-29,31,37-38,41-42H,14-16H2,1H3,(H2,35,39)

InChI Key

BJDOLCBECYAJRD-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycosylamines. Glycosylamines 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
Monosaccharide
Oxane
Pyrrolidone
2-pyrrolidone
3-pyrrolidone
N-alkylpyrrolidine
Pyrrolidine
Tertiary carboxylic acid amide
Tetrahydrofuran
Vinylogous acid
Carboxamide group
Ketone
Lactam
Secondary alcohol
Cyclic ketone
Vinyl halide
Chloroalkene
Azacycle
Oxacycle
Vinyl chloride
Polyol
Organoheterocyclic compound
Haloalkene
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Dialkyl ether
Enol
Ether
Carbonyl group
Organic nitrogen compound
Alkyl chloride
Organopnictogen compound
Alcohol
Organohalogen compound
Organochloride
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Alkyl halide
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	3.74	ALOGPS
logP	1.46	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	11	ChemAxon
Refractivity	177.78 m³·mol⁻¹	ChemAxon
Polarizability	71.41 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

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76169771

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid (NP0329625)

MOL for NP0329625 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid)

3D MOL for NP0329625 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid)

3D SDF for NP0329625 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid)

3D-SDF for NP0329625 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid)

PDB for NP0329625 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid)

3D PDB for NP0329625 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid)

SMILES for NP0329625 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid)

INCHI for NP0329625 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid)

Structure for NP0329625 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid)

3D Structure for NP0329625 (2-{4-[11,15-dichloro-15-(3-chloro-5-methyloxolan-2-yl)-1-hydroxypentadeca-2,4,6,8,10,12,14-heptaen-1-ylidene]-3,5-dioxo-1-(3,4,5-trihydroxyoxan-2-yl)pyrrolidin-2-yl}ethanimidic acid)