NP-MRD: Showing NP-Card for (3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (NP0217260)

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Record Information

Version

2.0

Created at

2022-09-05 17:33:01 UTC

Updated at

2022-09-05 17:33:01 UTC

NP-MRD ID

NP0217260

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

CHEMBL3741748 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 CHEMBL3741748.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052219332D          

 74 78  0  0  1  0            999 V2000
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M  END


  Mrv1652309052219332D          

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 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 33 31  1  1  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  6  0  0  0
 45 47  1  0  0  0  0
 39 47  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 33 53  1  0  0  0  0
 26 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 16 61  1  0  0  0  0
 61 62  1  6  0  0  0
  7 63  1  0  0  0  0
 63 64  1  0  0  0  0
  3 64  1  0  0  0  0
 64 65  1  1  0  0  0
 66 65  1  6  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
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 68 70  1  0  0  0  0
 70 71  1  1  0  0  0
 70 72  1  0  0  0  0
 72 73  1  1  0  0  0
 72 74  1  0  0  0  0
 66 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H]1[C@@H](C)O[C@@](C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)(OC)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C=C\[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@]1(C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C56H92O18/c1-15-39-35(9)73-55(65-13,27-43(39)69-47-25-41(57)51(63)37(11)67-47)33(7)49(61)31(5)53-29(3)21-17-19-24-46(60)72-54(30(4)22-18-20-23-45(59)71-53)32(6)50(62)34(8)56(66-14)28-44(40(16-2)36(10)74-56)70-48-26-42(58)52(64)38(12)68-48/h17-24,29-44,47-54,57-58,61-64H,15-16,25-28H2,1-14H3/b21-17+,22-18+,23-20+,24-19+/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+/m0/s1

> <INCHI_KEY>
BQBQRISTBZWETD-FLDSCQNXSA-N

> <FORMULA>
C56H92O18

> <MOLECULAR_WEIGHT>
1053.334

> <EXACT_MASS>
1052.628366122

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
166

> <JCHEM_AVERAGE_POLARIZABILITY>
116.64368516755766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
7.684904680666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.380760590956168

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.829364027204988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.034925076631378

> <JCHEM_POLAR_SURFACE_AREA>
247.81999999999988

> <JCHEM_REFRACTIVITY>
275.6401999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
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HETATM    2  C   UNK     0      -6.230  -5.218   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.230  -3.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.564  -2.908   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.897  -3.678   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.564  -1.368   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.230  -0.598   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -7.220   0.582   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -8.736   0.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.240   0.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.723   0.315   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.767   2.029   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -7.283   2.297   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.777   3.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.260   2.941   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.303   4.656   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.826   4.422   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.321   4.788   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.232   3.546   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.120   6.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.362   7.015   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.996   8.511   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.230  10.033   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -9.320  11.275   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.360  12.410   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.003  12.074   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.530  13.521   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.047  13.788   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.540  14.701   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.024  14.433   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.067  16.148   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.583  16.415   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.077  17.327   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.087  16.148   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.570  16.415   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.411  18.097   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.411  19.637   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.744  20.407   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -9.744  21.947   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.078  22.717   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.078  24.257   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.412  25.027   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.744  25.027   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.744  26.567   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.411  24.257   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.077  25.027   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -8.411  22.717   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.077  20.407   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.077  21.947   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.743  22.717   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.743  19.637   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.410  20.407   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -5.743  18.097   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -6.481  12.308   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.985  11.942   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.075  13.184   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.186  10.625   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.945   9.715   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.311   8.219   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.076   6.697   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.987   5.455   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -2.946   4.319   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.896  -1.368   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.896  -2.908   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -3.562  -3.678   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -3.562  -5.218   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.896  -5.988   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -4.896  -7.528   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -6.230  -8.298   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -3.562  -8.298   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -3.562  -9.838   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -2.229  -7.528   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -0.895  -8.298   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -2.229  -5.988   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   10   63                                             
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   61                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   54                                                  
CONECT   27   26   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   36   53                                             
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   39                                                       
CONECT   48   37   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   33                                                       
CONECT   54   26   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   16   62                                                  
CONECT   62   61                                                            
CONECT   63    7   64                                                       
CONECT   64   63    3   65                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   74                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   66                                                       
MASTER        0    0    0    0    0    0    0    0   74    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₉₂O₁₈

Average Mass

1053.3340 Da

Monoisotopic Mass

1052.62837 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@H]1[C@@H](C)O[C@@](C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)(OC)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C\C=C\[C@H](C)[C@H](OC(=O)\C=C\C=C\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@]1(C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1)OC

InChI Identifier

InChI=1S/C56H92O18/c1-15-39-35(9)73-55(65-13,27-43(39)69-47-25-41(57)51(63)37(11)67-47)33(7)49(61)31(5)53-29(3)21-17-19-24-46(60)72-54(30(4)22-18-20-23-45(59)71-53)32(6)50(62)34(8)56(66-14)28-44(40(16-2)36(10)74-56)70-48-26-42(58)52(64)38(12)68-48/h17-24,29-44,47-54,57-58,61-64H,15-16,25-28H2,1-14H3/b21-17+,22-18+,23-20+,24-19+/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43+,44+,47-,48-,49+,50+,51+,52+,53-,54-,55+,56+/m0/s1

InChI Key

BQBQRISTBZWETD-FLDSCQNXSA-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
Glycosyl compound
O-glycosyl compound
Ketal
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Lactone
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	7.68	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	275.64 m³·mol⁻¹	ChemAxon
Polarizability	116.64 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

8709527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10534136

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (NP0217260)

MOL for NP0217260 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D MOL for NP0217260 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D SDF for NP0217260 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D-SDF for NP0217260 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

PDB for NP0217260 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D PDB for NP0217260 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

SMILES for NP0217260 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

INCHI for NP0217260 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

Structure for NP0217260 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D Structure for NP0217260 ((3e,5e,7s,8s,11e,13e,15s,16s)-8,16-bis[(2s,3r,4s)-4-[(2r,4r,5r,6r)-4-{[(2r,4s,5s,6s)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5-ethyl-2-methoxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-7,15-dimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)