NP-MRD: Showing NP-Card for 9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione (NP0224294)

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Record Information

Version

2.0

Created at

2022-09-06 02:37:05 UTC

Updated at

2022-09-06 02:37:05 UTC

NP-MRD ID

NP0224294

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione

Description

9,10,11,20,21,22-Hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]Tetracosane-5,16-dione belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. 9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione is found in Streptomyces microflavus. 9,10,11,20,21,22-Hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]Tetracosane-5,16-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004171509492D          

109113  0  0  0  0            999 V2000
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M  END


  Mrv1533004171509492D          

109113  0  0  0  0            999 V2000
  -12.2511    4.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0224294

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OCC2OC(OC(CCCCCCCCCCCCCC(CCCCCC(C)O)OC3OC(CO)C(O)C(O)C3O)CC(=O)OCC3OC(O1)C(O)C(O)C3O)C(O)C(O)C2O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C81H150O28/c1-54(84)40-32-25-19-13-7-3-4-8-14-20-26-34-42-56(102-78-74(96)70(92)66(88)60(50-82)106-78)43-35-27-21-15-9-5-11-17-23-29-37-46-58-48-64(86)100-52-63-69(91)73(95)77(99)81(109-63)105-59(49-65(87)101-53-62-68(90)72(94)76(98)80(104-58)108-62)47-38-30-24-18-12-6-10-16-22-28-36-44-57(45-39-31-33-41-55(2)85)103-79-75(97)71(93)67(89)61(51-83)107-79/h54-63,66-85,88-99H,3-53H2,1-2H3

> <INCHI_KEY>
YQYKMOMCJFNBBQ-UHFFFAOYSA-N

> <FORMULA>
C81H150O28

> <MOLECULAR_WEIGHT>
1572.063

> <EXACT_MASS>
1571.03136419

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
259

> <JCHEM_AVERAGE_POLARIZABILITY>
185.71777452344952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
9.708578145

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.096459400774572

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.677268093328882

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786190641044376

> <JCHEM_POLAR_SURFACE_AREA>
450.1200000000001

> <JCHEM_REFRACTIVITY>
401.7239999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione

> <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     -22.869   7.877   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.339   7.700   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -20.421   8.937   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -20.727   6.287   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.197   6.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.585   4.697   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.055   4.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.443   3.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.914   2.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.302   1.517   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.772   1.341   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -11.854   2.577   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.466   3.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.548   5.227   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.160   6.640   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.242   7.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.712   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -9.100   6.287   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.570   6.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.958   4.697   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.429   4.520   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.511   5.757   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.123   7.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.205   8.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.817   9.820   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.899  11.056   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.369  10.880   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.757   9.467   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.227   9.290   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.385   7.877   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.915   7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.833   8.937   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.303   9.113   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.691  10.526   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.839  10.703   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       1.609  11.763   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.138  11.586   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.056  12.823   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.586  12.646   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.504  13.883   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.034  13.706   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.646  12.293   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.564  13.529   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.094  13.353   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.012  14.589   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.541  14.413   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.459  15.649   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.989  15.473   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.907  16.709   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.437  16.533   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.355  17.769   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.885  17.592   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.802  18.829   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      23.332  18.652   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      24.250  19.889   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.780  19.712   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.698  20.949   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      28.228  20.772   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      29.146  22.009   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      30.676  21.832   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      31.593  23.069   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      33.123  22.892   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.041  24.128   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      33.735  21.479   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      26.392  18.299   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      27.922  18.122   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      28.840  19.359   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      30.370  19.182   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      31.287  20.419   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      32.817  20.242   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      30.981  17.769   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      32.511  17.592   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      30.064  16.533   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      30.676  15.119   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      28.534  16.709   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      27.616  15.473   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      10.176  12.116   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      10.788  10.703   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      12.318  10.526   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       9.870   9.467   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0       8.340   9.643   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       7.422   8.407   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       5.892   8.583   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       4.974   7.347   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       3.444   7.523   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       5.586   5.933   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0       4.668   4.697   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0       7.116   5.757   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0       7.728   4.344   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0       8.034   6.993   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0       9.564   6.817   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0       5.892  15.296   0.000  0.00  0.00           C+0
HETATM   93  O   UNK     0       6.810  16.533   0.000  0.00  0.00           O+0
HETATM   94  C   UNK     0       4.362  15.473   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0       3.750  16.886   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0       3.444  14.236   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0       1.915  14.413   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0     -10.018   5.050   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      -9.406   3.637   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0      -7.876   3.460   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0      -7.264   2.047   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      -5.735   1.871   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      -5.123   0.457   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      -8.182   0.811   0.000  0.00  0.00           C+0
HETATM  105  O   UNK     0      -7.570  -0.603   0.000  0.00  0.00           O+0
HETATM  106  C   UNK     0      -9.712   0.987   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0     -10.630  -0.249   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0     -10.324   2.400   0.000  0.00  0.00           C+0
HETATM  109  O   UNK     0     -11.666   1.644   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    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                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   98                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   85                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   96                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   92                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   77                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   56   66                                                       
CONECT   66   65   67   75                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   69                                                            
CONECT   71   68   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   66   76                                                  
CONECT   76   75                                                            
CONECT   77   42   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83   90                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84   32                                                       
CONECT   86   84   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86   89   90                                                  
CONECT   89   88                                                            
CONECT   90   88   82   91                                                  
CONECT   91   90                                                            
CONECT   92   40   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92   95   96                                                  
CONECT   95   94                                                            
CONECT   96   94   38   97                                                  
CONECT   97   96                                                            
CONECT   98   18   99                                                       
CONECT   99   98  100  108                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102  104                                                  
CONECT  102  101  103                                                       
CONECT  103  102                                                            
CONECT  104  101  105  106                                                  
CONECT  105  104                                                            
CONECT  106  104  107  108                                                  
CONECT  107  106                                                            
CONECT  108  106   99  109                                                  
CONECT  109  108                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  226    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₁H₁₅₀O₂₈

Average Mass

1572.0630 Da

Monoisotopic Mass

1571.03136 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC1CC(=O)OCC2OC(OC(CCCCCCCCCCCCCC(CCCCCC(C)O)OC3OC(CO)C(O)C(O)C3O)CC(=O)OCC3OC(O1)C(O)C(O)C3O)C(O)C(O)C2O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C81H150O28/c1-54(84)40-32-25-19-13-7-3-4-8-14-20-26-34-42-56(102-78-74(96)70(92)66(88)60(50-82)106-78)43-35-27-21-15-9-5-11-17-23-29-37-46-58-48-64(86)100-52-63-69(91)73(95)77(99)81(109-63)105-59(49-65(87)101-53-62-68(90)72(94)76(98)80(104-58)108-62)47-38-30-24-18-12-6-10-16-22-28-36-44-57(45-39-31-33-41-55(2)85)103-79-75(97)71(93)67(89)61(51-83)107-79/h54-63,66-85,88-99H,3-53H2,1-2H3

InChI Key

YQYKMOMCJFNBBQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces microflavus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Macrolide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Carboxylic acid ester
Lactone
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Primary alcohol
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.51	ALOGPS
logP	9.71	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	450.12 Å²	ChemAxon
Rotatable Bond Count	55	ChemAxon
Refractivity	401.72 m³·mol⁻¹	ChemAxon
Polarizability	185.72 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

85077923

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione (NP0224294)

MOL for NP0224294 (9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione)

3D MOL for NP0224294 (9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione)

3D SDF for NP0224294 (9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione)

3D-SDF for NP0224294 (9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione)

PDB for NP0224294 (9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione)

3D PDB for NP0224294 (9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione)

SMILES for NP0224294 (9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione)

INCHI for NP0224294 (9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione)

Structure for NP0224294 (9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione)

3D Structure for NP0224294 (9,10,11,20,21,22-hexahydroxy-3-(20-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}henicosyl)-14-(29-hydroxy-14-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}triacontyl)-2,6,13,17,23,24-hexaoxatricyclo[17.3.1.1⁸,¹²]tetracosane-5,16-dione)