NP-MRD: Showing NP-Card for 1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran. (NP0332412)

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Record Information

Version

2.0

Created at

2024-01-23 00:27:53 UTC

Updated at

2024-09-03 04:19:05 UTC

NP-MRD ID

NP0332412

Natural Product DOI

https://doi.org/10.57994/1631

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran.

Description

1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran. Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on 1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01232400272D          

116120  0  0  1  0            999 V2000
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M  END


  Mrv2104 01232400272D          

116120  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0332412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C(=C([H])N(C1=O)C([H])([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]3(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H56N2O15/c1-12-22(3)37(50)54-21-42-34(55-25(6)46)29(57-39(52)27-14-16-30(48)44(10)19-27)18-24(5)43(42)35(56-26(7)47)32(41(8,9)60-43)33(36(42)59-38(51)23(4)13-2)58-40(53)28-15-17-31(49)45(11)20-28/h14-17,19-20,22-24,29,32-36H,12-13,18,21H2,1-11H3/t22-,23+,24-,29+,32-,33-,34+,35-,36-,42+,43-/m1/s1

> <INCHI_KEY>
IJMXFBHJNXUVLI-ZPLOSWSHSA-N

> <FORMULA>
C43H56N2O15

> <MOLECULAR_WEIGHT>
840.92

> <EXACT_MASS>
840.368069111

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
87.32731825886567

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyloxy)-7-{[(2S)-2-methylbutanoyl]oxy}-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

> <JCHEM_LOGP>
3.5827388459999976

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0423762881760723

> <JCHEM_POLAR_SURFACE_AREA>
207.65

> <JCHEM_REFRACTIVITY>
210.0644000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxopyridine-3-carbonyloxy)-7-{[(2S)-2-methylbutanoyl]oxy}-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxopyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-24         0                                  
HETATM    1  O   UNK     0       0.006  -4.988   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.513  -4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.264  -6.328   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       0.188  -5.225   0.000  0.00  0.00           H+0
HETATM    5  H   UNK     0      -0.263  -6.534   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0       0.520  -7.676   0.000  0.00  0.00           H+0
HETATM    7  O   UNK     0       1.906  -3.139   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.500  -1.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.617  -0.994   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.344   0.091   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.074  -0.698   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.699  -0.745   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0      -2.782   0.350   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0      -3.028  -1.523   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0      -1.274  -2.225   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0      -0.780   0.786   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       0.730   1.088   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0      -0.706   2.324   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      -2.254   1.232   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       0.234  -2.280   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.922  -3.740   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.863  -3.983   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.620  -4.176   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.991  -5.863   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.531  -5.886   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -5.321  -4.564   0.000  0.00  0.00           H+0
HETATM   27  N   UNK     0      -5.282  -7.231   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -6.821  -7.253   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      -6.844  -5.713   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      -8.361  -7.276   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.799  -8.793   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0      -4.492  -8.553   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.952  -8.530   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0      -2.163  -9.853   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0      -2.202  -7.186   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      -0.662  -7.163   0.000  0.00  0.00           H+0
HETATM   37  O   UNK     0      -5.243  -9.898   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -3.920  -3.163   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.522  -3.867   0.000  0.00  0.00           C+0
HETATM   40  H   UNK     0       4.006  -4.279   0.000  0.00  0.00           H+0
HETATM   41  O   UNK     0       2.534  -5.824   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.873  -7.663   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.403  -9.326   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.686 -10.844   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.296 -12.401   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      -1.197 -12.027   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.078 -13.895   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.790 -12.775   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.477  -9.836   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.853 -10.887   0.000  0.00  0.00           H+0
HETATM   51  C   UNK     0      -0.160  -9.155   0.000  0.00  0.00           C+0
HETATM   52  H   UNK     0      -1.048  -7.897   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.694  -9.292   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.596 -10.497   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.348 -10.542   0.000  0.00  0.00           H+0
HETATM   56  O   UNK     0       2.784  -9.058   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0       1.364  -2.265   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.614  -3.565   0.000  0.00  0.00           H+0
HETATM   59  C   UNK     0       3.550   0.274   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       5.090   0.180   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.787  -1.206   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.948  -2.512   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.377  -2.465   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.838  -3.865   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       5.515  -5.664   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.990  -7.478   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       5.870  -9.253   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.125 -10.941   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.302 -12.339   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0       3.975 -11.557   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.521 -13.666   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.629 -13.120   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.382 -11.831   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.623 -10.585   0.000  0.00  0.00           H+0
HETATM   75  C   UNK     0       4.595 -10.372   0.000  0.00  0.00           C+0
HETATM   76  H   UNK     0       4.553  -8.833   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.384  -9.421   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.089 -10.696   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.409  -9.189   0.000  0.00  0.00           H+0
HETATM   80  O   UNK     0       7.472  -8.196   0.000  0.00  0.00           O+0
HETATM   81  H   UNK     0       4.275  -5.298   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.316  -3.633   0.000  0.00  0.00           H+0
HETATM   83  O   UNK     0       6.456  -3.812   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       8.062  -4.326   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       9.521  -4.846   0.000  0.00  0.00           C+0
HETATM   86  H   UNK     0      10.731  -5.799   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.881  -4.123   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.408  -3.310   0.000  0.00  0.00           H+0
HETATM   89  O   UNK     0       9.349  -5.513   0.000  0.00  0.00           O+0
HETATM   90  H   UNK     0       4.230  -1.150   0.000  0.00  0.00           H+0
HETATM   91  O   UNK     0       7.203  -0.282   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0       8.570   0.669   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      10.071  -0.083   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      11.111   1.052   0.000  0.00  0.00           C+0
HETATM   95  H   UNK     0      10.647   2.521   0.000  0.00  0.00           H+0
HETATM   96  C   UNK     0      12.614   0.720   0.000  0.00  0.00           C+0
HETATM   97  H   UNK     0      13.654   1.855   0.000  0.00  0.00           H+0
HETATM   98  C   UNK     0      10.534  -1.552   0.000  0.00  0.00           C+0
HETATM   99  H   UNK     0       9.494  -2.688   0.000  0.00  0.00           H+0
HETATM  100  N   UNK     0      12.038  -1.885   0.000  0.00  0.00           N+0
HETATM  101  C   UNK     0      12.501  -3.353   0.000  0.00  0.00           C+0
HETATM  102  H   UNK     0      12.526  -4.893   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      13.913  -3.968   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      13.646  -2.323   0.000  0.00  0.00           H+0
HETATM  105  C   UNK     0      13.078  -0.749   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      14.581  -1.082   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0       8.295   2.299   0.000  0.00  0.00           O+0
HETATM  108  H   UNK     0       6.880  -2.291   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.425   0.949   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.272   1.709   0.000  0.00  0.00           H+0
HETATM  111  C   UNK     0       3.449   1.947   0.000  0.00  0.00           C+0
HETATM  112  H   UNK     0       4.986   2.040   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.356   3.484   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.912   1.853   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.074   0.710   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0       0.766  -0.368   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   20  116                                             
CONECT    9    8   10   59   63                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   16   20                                             
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   11   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   11    8   21   58                                             
CONECT   21   20   22   39   57                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   27   33   37                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   24   36                                                  
CONECT   36   35                                                            
CONECT   37   32                                                            
CONECT   38   23                                                            
CONECT   39   21   40   41   63                                             
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   56                                                  
CONECT   43   42   44   51   55                                             
CONECT   44   43   45   49   50                                             
CONECT   45   44   46   47   48                                             
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   44                                                            
CONECT   50   44                                                            
CONECT   51   43   52   53   54                                             
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   51                                                            
CONECT   55   43                                                            
CONECT   56   42                                                            
CONECT   57   21                                                            
CONECT   58   20                                                            
CONECT   59    9   60  111  115                                             
CONECT   60   59   61  109  110                                             
CONECT   61   60   62   91  108                                             
CONECT   62   61   63   83   90                                             
CONECT   63   62    9   39   64                                             
CONECT   64   63   65   81   82                                             
CONECT   65   64   66                                                       
CONECT   66   65   67   80                                                  
CONECT   67   66   68   75   79                                             
CONECT   68   67   69   73   74                                             
CONECT   69   68   70   71   72                                             
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   69                                                            
CONECT   73   68                                                            
CONECT   74   68                                                            
CONECT   75   67   76   77   78                                             
CONECT   76   75                                                            
CONECT   77   75                                                            
CONECT   78   75                                                            
CONECT   79   67                                                            
CONECT   80   66                                                            
CONECT   81   64                                                            
CONECT   82   64                                                            
CONECT   83   62   84                                                       
CONECT   84   83   85   89                                                  
CONECT   85   84   86   87   88                                             
CONECT   86   85                                                            
CONECT   87   85                                                            
CONECT   88   85                                                            
CONECT   89   84                                                            
CONECT   90   62                                                            
CONECT   91   61   92                                                       
CONECT   92   91   93  107                                                  
CONECT   93   92   94   98                                                  
CONECT   94   93   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94   97  105                                                  
CONECT   97   96                                                            
CONECT   98   93   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101  105                                                  
CONECT  101  100  102  103  104                                             
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104  101                                                            
CONECT  105  100   96  106                                                  
CONECT  106  105                                                            
CONECT  107   92                                                            
CONECT  108   61                                                            
CONECT  109   60                                                            
CONECT  110   60                                                            
CONECT  111   59  112  113  114                                             
CONECT  112  111                                                            
CONECT  113  111                                                            
CONECT  114  111                                                            
CONECT  115   59                                                            
CONECT  116    8                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  240    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₆N₂O₁₅

Average Mass

840.9200 Da

Monoisotopic Mass

840.36807 Da

IUPAC Name

(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyloxy)-7-{[(2S)-2-methylbutanoyl]oxy}-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxo-1,6-dihydropyridine-3-carboxylate

Traditional Name

(1S,2R,4S,5R,6S,7S,8R,9R,12R)-5,12-bis(acetyloxy)-2,10,10-trimethyl-4-(1-methyl-6-oxopyridine-3-carbonyloxy)-7-{[(2S)-2-methylbutanoyl]oxy}-6-({[(2R)-2-methylbutanoyl]oxy}methyl)-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-8-yl 1-methyl-6-oxopyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])N(C1=O)C([H])([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]23OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])([C@@]2([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C2=C([H])N(C(=O)C([H])=C2[H])C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]3(C([H])([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C43H56N2O15/c1-12-22(3)37(50)54-21-42-34(55-25(6)46)29(57-39(52)27-14-16-30(48)44(10)19-27)18-24(5)43(42)35(56-26(7)47)32(41(8,9)60-43)33(36(42)59-38(51)23(4)13-2)58-40(53)28-15-17-31(49)45(11)20-28/h14-17,19-20,22-24,29,32-36H,12-13,18,21H2,1-11H3/t22-,23+,24-,29+,32-,33-,34+,35-,36-,42+,43-/m1/s1

InChI Key

IJMXFBHJNXUVLI-ZPLOSWSHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	luis.guerrero@unige.ch	Not Available	Not Available	2024-01-23	View Spectrum

Predicted Spectra

Not Available

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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Farsesane sesquiterpenoid
Sesquiterpenoid
Elemane sesquiterpenoid
Agarofuran
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Methylpyridine
Oxepane
Fatty acid ester
Dihydropyridine
Fatty acyl
Pyridine
N-acyl-amine
Monosaccharide
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Tertiary carboxylic acid amide
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	207.65 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	210.06 m³·mol⁻¹	ChemAxon
Polarizability	87.33 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran. (NP0332412)

MOL for NP0332412 (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran.)

3D MOL for NP0332412 (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran.)

3D SDF for NP0332412 (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran.)

3D-SDF for NP0332412 (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran.)

PDB for NP0332412 (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran.)

3D PDB for NP0332412 (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran.)

SMILES for NP0332412 (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran.)

INCHI for NP0332412 (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran.)

Structure for NP0332412 (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran.)

3D Structure for NP0332412 (1 R,2S,4R,5S,6R,7S,8R,9S,10S)-1α,6β- diacetoxy-2α,8α-di-(5-carboxy-N-methyl-3-pyridoxy)-9α,15-di- (2-methylbutanoyloxy)-dihydro-β-agarofuran.)