NP-MRD: Showing NP-Card for 21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one (NP0285765)

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Record Information

Version

2.0

Created at

2022-09-09 14:04:31 UTC

Updated at

2022-09-09 14:04:31 UTC

NP-MRD ID

NP0285765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one

Description

21-[(4,5-Dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]Heptacosa-13,15,17-trien-9-one 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 21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]Heptacosa-13,15,17-trien-9-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092216042D          

 77 81  0  0  0  0            999 V2000
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M  END

     RDKit          3D

175179  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309092216042D          

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    9.9299    4.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3898    5.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396    5.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7695    6.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995    4.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9594    1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6092    1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7990    1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285   -0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0691    5.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    5.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889    6.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7189    4.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087    4.8885    0.0000 C   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
  2  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
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 38 39  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
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 50 51  1  0  0  0  0
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 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 46 76  1  0  0  0  0
 76 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0285765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(OC1CC(OC2CC(O)C(O)C(C)O2)C(O)C(C)O1)C(C)C(O)C(C)C(O)CC1OC(=O)CCCCCC(O)CC2(O)OC(CC(O)C2C)CC(CC(O)C=CC=CC=CC1C)OC1CC(O)C(O)C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C57H98O20/c1-30(2)21-47(75-52-28-48(56(68)37(9)72-52)76-51-27-45(63)55(67)36(8)71-51)33(5)53(65)32(4)42(60)25-46-31(3)17-13-10-11-14-18-38(58)22-40(73-50-26-44(62)54(66)35(7)70-50)23-41-24-43(61)34(6)57(69,77-41)29-39(59)19-15-12-16-20-49(64)74-46/h10-11,13-14,17-18,30-48,50-56,58-63,65-69H,12,15-16,19-29H2,1-9H3

> <INCHI_KEY>
JHAMGSNGNSSQAG-UHFFFAOYSA-N

> <FORMULA>
C57H98O20

> <MOLECULAR_WEIGHT>
1103.391

> <EXACT_MASS>
1102.665145556

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
119.27388899374161

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one

> <JCHEM_LOGP>
3.4515294006666637

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.710383515668923

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.649976046999171

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9273436780810727

> <JCHEM_POLAR_SURFACE_AREA>
313.44

> <JCHEM_REFRACTIVITY>
283.6343

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.189  -1.643   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.181  -0.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.685   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.164  -2.225   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.172  -3.389   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.668  -4.844   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.156  -5.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.652  -6.591   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.140  -6.882   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.636  -8.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.123  -8.628   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.619 -10.083   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.893 -10.374   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.628 -11.247   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.123 -12.702   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.140 -10.956   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.148 -12.120   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -3.644  -9.501   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.660  -7.755   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.156  -9.210   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.172  -7.464   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.181  -8.628   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.677  -6.009   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.652  -2.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.148  -3.971   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.644  -1.352   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.148   0.103   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.132  -1.643   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.628  -3.098   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.123  -0.479   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.628   0.976   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.389  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.397   0.394   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.893   1.849   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.619   2.140   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.119   1.791   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.123   3.595   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.115   4.760   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.397   4.469   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.405   5.633   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.917   5.342   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.926   6.506   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.421   7.961   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.438   6.215   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.446   7.379   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       5.934   7.670   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.958   7.088   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.966   8.252   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.479   7.961   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.983   6.506   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      13.495   6.215   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      14.503   7.379   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.015   7.088   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.024   8.252   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      18.536   7.961   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      16.519   9.707   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      17.528  10.871   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      15.007   9.998   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.503  11.453   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      13.999   8.834   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      10.975   5.342   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.479   3.887   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      12.991   3.595   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      10.470   2.722   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       8.958   3.013   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       7.950   1.849   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.438   2.140   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.430   0.976   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       3.917   1.267   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.909   0.103   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.413  -1.352   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.462   9.707   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       7.950   9.998   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       7.446  11.453   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       6.942   8.834   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       5.430   9.125   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   19                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   11                                                       
CONECT   20    9   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    7                                                       
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   71                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48   76                                             
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50   73                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   62                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   61                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   53                                                       
CONECT   62   51   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   34   72                                                  
CONECT   72   71                                                            
CONECT   73   49   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   46   77                                                  
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₉₈O₂₀

Average Mass

1103.3910 Da

Monoisotopic Mass

1102.66515 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(OC1CC(OC2CC(O)C(O)C(C)O2)C(O)C(C)O1)C(C)C(O)C(C)C(O)CC1OC(=O)CCCCCC(O)CC2(O)OC(CC(O)C2C)CC(CC(O)C=CC=CC=CC1C)OC1CC(O)C(O)C(C)O1

InChI Identifier

InChI=1S/C57H98O20/c1-30(2)21-47(75-52-28-48(56(68)37(9)72-52)76-51-27-45(63)55(67)36(8)71-51)33(5)53(65)32(4)42(60)25-46-31(3)17-13-10-11-14-18-38(58)22-40(73-50-26-44(62)54(66)35(7)70-50)23-41-24-43(61)34(6)57(69,77-41)29-39(59)19-15-12-16-20-49(64)74-46/h10-11,13-14,17-18,30-48,50-56,58-63,65-69H,12,15-16,19-29H2,1-9H3

InChI Key

JHAMGSNGNSSQAG-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
Fatty alcohol
Fatty acyl
Oxane
Monosaccharide
Secondary alcohol
Lactone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	3.45	ChemAxon
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	313.44 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	283.63 m³·mol⁻¹	ChemAxon
Polarizability	119.27 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

162814858

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one (NP0285765)

MOL for NP0285765 (21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one)

3D MOL for NP0285765 (21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one)

3D SDF for NP0285765 (21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one)

3D-SDF for NP0285765 (21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one)

PDB for NP0285765 (21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one)

3D PDB for NP0285765 (21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one)

SMILES for NP0285765 (21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one)

INCHI for NP0285765 (21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one)

Structure for NP0285765 (21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one)

3D Structure for NP0285765 (21-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-11-[6-({4-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-5-hydroxy-6-methyloxan-2-yl}oxy)-2,4-dihydroxy-3,5,8-trimethylnonyl]-1,3,19,25-tetrahydroxy-12,26-dimethyl-10,27-dioxabicyclo[21.3.1]heptacosa-13,15,17-trien-9-one)