NP-MRD: Showing NP-Card for n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid (NP0312236)

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Record Information

Version

2.0

Created at

2022-09-11 08:51:35 UTC

Updated at

2022-09-11 08:51:35 UTC

NP-MRD ID

NP0312236

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid

Description

N-[(2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24S,32R,34Z)-36-[(2S)-2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on N-[(2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24S,32R,34Z)-36-[(2S)-2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210512D          

 69 70  0  0  1  0            999 V2000
   -5.0786   -2.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2212   -3.2246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3927   -4.0316    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
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
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  8 10  1  0  0  0  0
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  7 62  1  0  0  0  0
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M  END

     RDKit          3D

155156  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112210512D          

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 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  4  0  0  0
  7 62  1  0  0  0  0
  3 62  1  0  0  0  0
 62 63  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  2  0  0  0  0
 64 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0312236

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)N([C@H]1CC1=CC=CC=C1)C(=O)\C=C(\C)C[C@H](C)CCCCCCC[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)CN=CO

> <INCHI_IDENTIFIER>
InChI=1S/C51H86N2O16/c1-33(16-34(2)17-50(67)53-48(49(69-3)30-51(53)68)18-35-13-9-7-10-14-35)12-8-5-4-6-11-15-36(55)19-37(56)20-38(57)21-39(58)22-40(59)23-41(60)24-42(61)25-43(62)26-44(63)27-45(64)28-46(65)29-47(66)31-52-32-54/h7,9-10,13-14,17,30,32-33,36-48,55-66H,4-6,8,11-12,15-16,18-29,31H2,1-3H3,(H,52,54)/b34-17-/t33-,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+/m1/s1

> <INCHI_KEY>
MHPAWKVOZSWSIY-KWPLYYEASA-N

> <FORMULA>
C51H86N2O16

> <MOLECULAR_WEIGHT>
983.247

> <EXACT_MASS>
982.597734697

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
113.13818471196723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24S,32R,34Z)-36-[(2S)-2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid

> <JCHEM_LOGP>
-3.7511562392113538

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.817056783141753

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.415309037048657

> <JCHEM_PKA_STRONGEST_BASIC>
12.247031943189487

> <JCHEM_POLAR_SURFACE_AREA>
321.96000000000004

> <JCHEM_REFRACTIVITY>
263.1358

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24S,32R,34Z)-36-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.480  -3.790   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.575  -5.036   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.043  -4.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.273  -3.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.767  -3.861   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.623  -2.831   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -4.606  -5.393   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.272  -6.163   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.272  -7.703   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.939  -5.393   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.605  -6.163   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.729  -5.393   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.605  -7.703   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.729  -8.473   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.729 -10.013   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.062  -7.703   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.396  -8.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.730  -7.703   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.063  -8.473   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.397  -7.703   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.731  -8.473   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.064  -7.703   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.398  -8.473   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.398 -10.013   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.732  -7.703   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.065  -8.473   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.065 -10.013   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.399  -7.703   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.733  -8.473   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.733 -10.013   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.067  -7.703   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.400  -8.473   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.400 -10.013   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.734  -7.703   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.068  -8.473   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.068 -10.013   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      23.401  -7.703   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.735  -8.473   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      24.735 -10.013   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      26.069  -7.703   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.402  -8.473   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      27.402 -10.013   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      28.736  -7.703   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.070  -8.473   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      30.070 -10.013   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      31.403  -7.703   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.737  -8.473   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      32.737 -10.013   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      34.071  -7.703   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.404  -8.473   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      35.404 -10.013   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      36.738  -7.703   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      38.072  -8.473   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      38.072 -10.013   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      39.405  -7.703   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      40.739  -8.473   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      40.739 -10.013   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      42.073  -7.703   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      42.073  -6.163   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      43.406  -5.393   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      43.406  -3.853   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -6.013  -6.019   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -6.333  -7.526   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -7.798  -8.002   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -8.118  -9.508   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -9.583  -9.984   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -10.727  -8.953   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -10.407  -7.447   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -8.942  -6.971   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   62                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   62                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
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                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62    7    3   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   64                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  140    0
END

View in JSmol

Synonyms

Value	Source
N-[(2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24S,32R,34Z)-36-[(2S)-2-Benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidate	Generator

Chemical Formula

C₅₁H₈₆N₂O₁₆

Average Mass

983.2470 Da

Monoisotopic Mass

982.59773 Da

IUPAC Name

Traditional Name

N-[(2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24S,32R,34Z)-36-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)N([C@H]1CC1=CC=CC=C1)C(=O)\C=C(\C)C[C@H](C)CCCCCCC[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)CN=CO

InChI Identifier

InChI=1S/C51H86N2O16/c1-33(16-34(2)17-50(67)53-48(49(69-3)30-51(53)68)18-35-13-9-7-10-14-35)12-8-5-4-6-11-15-36(55)19-37(56)20-38(57)21-39(58)22-40(59)23-41(60)24-42(61)25-43(62)26-44(63)27-45(64)28-46(65)29-47(66)31-52-32-54/h7,9-10,13-14,17,30,32-33,36-48,55-66H,4-6,8,11-12,15-16,18-29,31H2,1-3H3,(H,52,54)/b34-17-/t33-,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47+,48+/m1/s1

InChI Key

MHPAWKVOZSWSIY-KWPLYYEASA-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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Pyrroline
Vinylogous ester
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Polyol
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	-3.8	ChemAxon
pKa (Strongest Acidic)	-3.4	ChemAxon
pKa (Strongest Basic)	12.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	321.96 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	263.14 m³·mol⁻¹	ChemAxon
Polarizability	113.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163186964

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid (NP0312236)

MOL for NP0312236 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid)

3D MOL for NP0312236 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid)

3D SDF for NP0312236 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid)

3D-SDF for NP0312236 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid)

PDB for NP0312236 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid)

3D PDB for NP0312236 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid)

SMILES for NP0312236 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid)

INCHI for NP0312236 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid)

Structure for NP0312236 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid)

3D Structure for NP0312236 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24s,32r,34z)-36-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24-dodecahydroxy-32,34-dimethyl-36-oxohexatriacont-34-en-1-yl]carboximidic acid)