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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (NP0247416)

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Record Information

Version

2.0

Created at

2022-09-07 09:16:00 UTC

Updated at

2022-09-07 09:16:00 UTC

NP-MRD ID

NP0247416

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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

Description

2-Methylelaiophylin 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 2-methylelaiophylin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072211162D          

 73 77  0  0  1  0            999 V2000
   -4.0519   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7735    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 65 73  1  0  0  0  0
M  END

     RDKit          3D

163167  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309072211162D          

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   -0.4795   -4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -3.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 32 30  1  1  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 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
 37 45  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  1  0  0  0
 49 51  1  0  0  0  0
 32 51  1  0  0  0  0
 25 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 15 60  1  0  0  0  0
 60 61  1  6  0  0  0
  7 62  1  0  0  0  0
 62 63  1  0  0  0  0
  3 63  1  0  0  0  0
 63 64  1  1  0  0  0
 65 64  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  1  0  0  0
 67 69  1  0  0  0  0
 69 70  1  1  0  0  0
 69 71  1  0  0  0  0
 71 72  1  1  0  0  0
 71 73  1  0  0  0  0
 65 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0247416

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C55H90O18/c1-14-38-34(10)72-54(64,25-42(38)68-45-23-40(56)49(61)36(12)66-45)32(8)47(59)30(6)51-28(4)20-18-21-29(5)53(63)71-52(27(3)19-16-17-22-44(58)70-51)31(7)48(60)33(9)55(65)26-43(39(15-2)35(11)73-55)69-46-24-41(57)50(62)37(13)67-46/h16-22,27-28,30-43,45-52,56-57,59-62,64-65H,14-15,23-26H2,1-13H3/b19-16+,20-18+,22-17+,29-21+/t27-,28-,30-,31-,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,45-,46-,47+,48+,49+,50+,51-,52-,54+,55+/m0/s1

> <INCHI_KEY>
LMEAUGPRDIBMKA-VKZYWMMMSA-N

> <FORMULA>
C55H90O18

> <MOLECULAR_WEIGHT>
1039.307

> <EXACT_MASS>
1038.612716058

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
163

> <JCHEM_AVERAGE_POLARIZABILITY>
114.57320293102624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

> <JCHEM_LOGP>
6.794202162666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.947839930581106

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.373987789728607

> <JCHEM_PKA_STRONGEST_BASIC>
-3.034777748937554

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
270.49490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-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      -5.240   0.582   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.723   0.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.767   2.029   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.283   2.297   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.777   3.209   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.260   2.941   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.303   4.656   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.826   4.422   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.321   4.788   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -9.232   3.546   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -9.120   6.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.362   7.015   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.996   8.511   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.230  10.033   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.320  11.275   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -10.360  12.410   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.003  12.074   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.530  13.521   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.047  13.788   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.540  14.701   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -6.024  14.433   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.067  16.148   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.583  16.415   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.077  17.327   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.087  16.148   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -8.411  18.097   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.411  19.637   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.744  20.407   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.744  21.947   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.078  22.717   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.078  24.257   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.412  25.027   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.744  25.027   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.744  26.567   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -8.411  24.257   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.077  25.027   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.411  22.717   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.077  20.407   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.077  21.947   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.743  22.717   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.743  19.637   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.410  20.407   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.743  18.097   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -6.481  12.308   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.985  11.942   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.075  13.184   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.186  10.625   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.322   9.585   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.945   9.715   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -3.311   8.219   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.076   6.697   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.987   5.455   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.946   4.319   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.896  -1.368   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.896  -2.908   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -3.562  -3.678   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -3.562  -5.218   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.896  -5.988   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.896  -7.528   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -6.230  -8.298   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -3.562  -8.298   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -3.562  -9.838   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -2.229  -7.528   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -0.895  -8.298   0.000  0.00  0.00           C+0
HETATM   73  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   63                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   62                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   60                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   52                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   51                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   37                                                       
CONECT   46   35   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   32                                                       
CONECT   52   25   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   15   61                                                  
CONECT   61   60                                                            
CONECT   62    7   63                                                       
CONECT   63   62    3   64                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   73                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   65                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  154    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₉₀O₁₈

Average Mass

1039.3070 Da

Monoisotopic Mass

1038.61272 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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-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@](O)(C[C@H]1O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[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\[C@@H]1C)[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](O[C@H]2C[C@H](O)[C@H](O)[C@H](C)O2)[C@H](CC)[C@@H](C)O1

InChI Identifier

InChI=1S/C55H90O18/c1-14-38-34(10)72-54(64,25-42(38)68-45-23-40(56)49(61)36(12)66-45)32(8)47(59)30(6)51-28(4)20-18-21-29(5)53(63)71-52(27(3)19-16-17-22-44(58)70-51)31(7)48(60)33(9)55(65)26-43(39(15-2)35(11)73-55)69-46-24-41(57)50(62)37(13)67-46/h16-22,27-28,30-43,45-52,56-57,59-62,64-65H,14-15,23-26H2,1-13H3/b19-16+,20-18+,22-17+,29-21+/t27-,28-,30-,31-,32-,33-,34+,35+,36-,37-,38+,39+,40-,41-,42+,43+,45-,46-,47+,48+,49+,50+,51-,52-,54+,55+/m0/s1

InChI Key

LMEAUGPRDIBMKA-VKZYWMMMSA-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
Oxane
Monosaccharide
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Hemiacetal
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	6.79	ChemAxon
pKa (Strongest Acidic)	11.37	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	270.49 m³·mol⁻¹	ChemAxon
Polarizability	114.57 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

78438002

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132560765

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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione (NP0247416)

MOL for NP0247416 ((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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D MOL for NP0247416 ((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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D SDF for NP0247416 ((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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D-SDF for NP0247416 ((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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

PDB for NP0247416 ((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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D PDB for NP0247416 ((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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

SMILES for NP0247416 ((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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

INCHI for NP0247416 ((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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

Structure for NP0247416 ((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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)

3D Structure for NP0247416 ((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-hydroxy-6-methyloxan-2-yl]-3-hydroxypentan-2-yl]-3,7,15-trimethyl-1,9-dioxacyclohexadeca-3,5,11,13-tetraene-2,10-dione)