NP-MRD: Showing NP-Card for 8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (NP0223540)

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Record Information

Version

2.0

Created at

2022-09-06 01:39:46 UTC

Updated at

2022-09-06 01:39:47 UTC

NP-MRD ID

NP0223540

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

Description

8,16-Bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. Based on a literature review very few articles have been published on 8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062203392D          

 76 80  0  0  0  0            999 V2000
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M  END

     RDKit          3D

172176  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062203392D          

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   -1.3990    4.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1168    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471    2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632    2.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -0.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2414   -2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -3.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -3.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -4.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -3.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -3.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -2.6183    0.0000 O   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
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 14 15  1  0  0  0  0
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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
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 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
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 46 47  1  0  0  0  0
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 40 48  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0223540

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1C(C)OC(CC1OC1CC(O)C(O)C(C)O1)(OC)C(C)C(O)C(C)C1OC(=O)C(C)=CC=CC(C)C(OC(=O)C(C)=CC=CC1C)C(C)C(O)C(C)C1(CC(OC2CC(O)C(O)C(C)O2)C(CC)C(C)O1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C58H96O18/c1-17-41-37(11)75-57(67-15,27-45(41)71-47-25-43(59)51(63)39(13)69-47)35(9)49(61)33(7)53-29(3)21-19-23-32(6)56(66)74-54(30(4)22-20-24-31(5)55(65)73-53)34(8)50(62)36(10)58(68-16)28-46(42(18-2)38(12)76-58)72-48-26-44(60)52(64)40(14)70-48/h19-24,29-30,33-54,59-64H,17-18,25-28H2,1-16H3

> <INCHI_KEY>
GKDHISIDBBZSEK-UHFFFAOYSA-N

> <FORMULA>
C58H96O18

> <MOLECULAR_WEIGHT>
1081.388

> <EXACT_MASS>
1080.659666251

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
172

> <JCHEM_AVERAGE_POLARIZABILITY>
116.31727889735404

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

> <JCHEM_LOGP>
8.476005659333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.38076056740583

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.82936401769458

> <JCHEM_PKA_STRONGEST_BASIC>
-3.034925165519927

> <JCHEM_POLAR_SURFACE_AREA>
247.81999999999994

> <JCHEM_REFRACTIVITY>
284.35439999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.851  -4.887   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.518  -4.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.518  -2.577   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.851  -1.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.185  -2.577   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.851  -0.267   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.518   0.503   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.508   1.682   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.024   1.415   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.528   1.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.011   1.415   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.054   3.129   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.571   3.397   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.065   4.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.548   4.042   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.591   5.756   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.581   4.577   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -7.098   4.844   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.088   3.664   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.624   6.291   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.141   6.559   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.635   7.471   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.161   8.918   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.171  10.098   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.698  11.545   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.215  11.812   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.708  12.724   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.235  14.172   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.752  14.439   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.245  15.351   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.728  15.084   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.772  16.798   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.288  17.066   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.782  17.978   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.792  16.798   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.275  17.066   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.116  18.748   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.116  20.288   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.449  21.058   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.449  22.598   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.783  23.368   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.783  24.908   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.117  25.678   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -7.449  25.678   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.449  27.218   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.116  24.908   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.782  25.678   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.116  23.368   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.782  21.058   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.782  22.598   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.448  23.368   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.448  20.288   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.115  21.058   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.448  18.748   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -4.192  12.457   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -3.665  11.010   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.655   9.830   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -2.148  10.743   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.158  11.922   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.622   9.295   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.611   8.116   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.085   6.669   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.075   5.489   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.798   4.628   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.184  -0.267   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.184  -1.807   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.850  -2.577   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -2.850  -4.117   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -4.184  -4.887   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -4.184  -6.427   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -5.518  -7.197   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -2.850  -7.197   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -2.850  -8.737   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -1.517  -6.427   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -0.183  -7.197   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -1.517  -4.887   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   66                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   10   65                                             
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   63                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   55                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   37   54                                             
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   39   49                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   40                                                       
CONECT   49   38   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   34                                                       
CONECT   55   27   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   16   64                                                  
CONECT   64   63                                                            
CONECT   65    7   66                                                       
CONECT   66   65    3   67                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   76                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   68                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  160    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₆O₁₈

Average Mass

1081.3880 Da

Monoisotopic Mass

1080.65967 Da

IUPAC Name

8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

Traditional Name

8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

CAS Registry Number

Not Available

SMILES

CCC1C(C)OC(CC1OC1CC(O)C(O)C(C)O1)(OC)C(C)C(O)C(C)C1OC(=O)C(C)=CC=CC(C)C(OC(=O)C(C)=CC=CC1C)C(C)C(O)C(C)C1(CC(OC2CC(O)C(O)C(C)O2)C(CC)C(C)O1)OC

InChI Identifier

InChI=1S/C58H96O18/c1-17-41-37(11)75-57(67-15,27-45(41)71-47-25-43(59)51(63)39(13)69-47)35(9)49(61)33(7)53-29(3)21-19-23-32(6)56(66)74-54(30(4)22-20-24-31(5)55(65)73-53)34(8)50(62)36(10)58(68-16)28-46(42(18-2)38(12)76-58)72-48-26-44(60)52(64)40(14)70-48/h19-24,29-30,33-54,59-64H,17-18,25-28H2,1-16H3

InChI Key

GKDHISIDBBZSEK-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 macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
O-glycosyl compound
Glycosyl compound
Ketal
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.48	ChemAxon
pKa (Strongest Acidic)	12.83	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	247.82 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	284.35 m³·mol⁻¹	ChemAxon
Polarizability	116.32 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

162982712

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (NP0223540)

MOL for NP0223540 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D MOL for NP0223540 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D SDF for NP0223540 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D-SDF for NP0223540 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

PDB for NP0223540 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D PDB for NP0223540 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

SMILES for NP0223540 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

INCHI for NP0223540 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

Structure for NP0223540 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D Structure for NP0223540 (8,16-bis(4-{4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-ethyl-2-methoxy-6-methyloxan-2-yl}-3-hydroxypentan-2-yl)-3,7,11,15-tetramethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)