NP-MRD: Showing NP-Card for (1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate (NP0231121)

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Record Information

Version

2.0

Created at

2022-09-06 11:49:43 UTC

Updated at

2022-09-06 11:49:43 UTC

NP-MRD ID

NP0231121

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062213492D          

 49 54  0  0  1  0            999 V2000
   11.8272    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2352    1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1546    0.6218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2603    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0563    1.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006    0.6570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4348   -0.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4895    1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0650    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1514   -0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48 49  1  1  0  0  0
M  END

     RDKit          3D

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 30 81  1  0
 28 78  1  0
 27 77  1  0
 23 75  1  0
 23 76  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 31 82  1  6
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  1
 45 94  1  1
 49 95  1  0
 49 96  1  0
 49 97  1  0
 41 93  1  0
 39 92  1  0
 38 91  1  0
M  END


  Mrv1652309062213492D          

 49 54  0  0  1  0            999 V2000
   11.8272    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2352    1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3549    1.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1546    0.6218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2603    0.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3940    0.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0563    1.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5006    0.6570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4348   -0.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936    1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0101    0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4895    1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0650    0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1514   -0.3174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7761    1.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7413    2.3154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0311    2.7353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1784    2.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0397    3.5602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2450    3.7820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5303    3.4304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3004    4.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8400    4.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0617    5.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7804    5.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6392    6.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5751    5.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9802    4.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584    3.9653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5730    4.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4685    3.5454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1872    3.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8974    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8889    2.7057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5522    3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5990    2.2858    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3177    2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4125    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2212    3.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6262    2.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    2.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5905    1.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8717    1.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8882    0.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1616    1.4756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4514    1.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1701    2.3006    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4600    2.7205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0081    1.8288    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
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  2  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 47 46  1  1  0  0  0
 45 47  1  0  0  0  0
 34 47  1  0  0  0  0
 47 48  1  0  0  0  0
 16 48  1  0  0  0  0
 31 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0231121

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H](O)C(=O)O[C@@H](C(C)C)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@](C)(\C=C/C(=O)OC[C@@]2(C)O)[C@H]2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]12C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O13/c1-17(2)22(38)29(40)46-24(18(3)4)30(41)48-27-23(39)25-32(5,12-10-21(37)45-16-34(25,7)43)20-9-13-33(6)26(19-11-14-44-15-19)47-31(42)28-36(33,49-28)35(20,27)8/h10-12,14-15,17-18,20,22-28,38-39,43H,9,13,16H2,1-8H3/b12-10-/t20-,22-,23-,24+,25-,26+,27-,28-,32-,33+,34-,35+,36-/m1/s1

> <INCHI_KEY>
RCYZADKTJDQLRC-JFULSUQOSA-N

> <FORMULA>
C36H48O13

> <MOLECULAR_WEIGHT>
688.767

> <EXACT_MASS>
688.309491606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.39020271663793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3Z,8S,9S,10R,11S,12S,13R,15S,18R,19S)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0^{2,9}.0^{13,15}.0^{13,19}]henicos-3-en-11-yl (2S)-2-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate

> <JCHEM_LOGP>
3.398808258999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.56273967577717

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.448770176802253

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8726523848840007

> <JCHEM_POLAR_SURFACE_AREA>
191.56

> <JCHEM_REFRACTIVITY>
168.50149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3Z,8S,9S,10R,11S,12S,13R,15S,18R,19S)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0^{2,9}.0^{13,15}.0^{13,19}]henicos-3-en-11-yl (2S)-2-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate

> <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      22.077   4.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.972   2.796   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.329   3.619   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.822   1.161   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.153   0.752   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.536   1.268   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      16.905   2.734   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.868   1.226   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.745  -0.346   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.548   2.209   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.086   1.627   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.980   3.730   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.521   0.994   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      22.683  -0.593   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      23.849   2.209   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.784   4.322   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.458   5.106   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.866   4.402   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.474   6.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.991   7.060   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.657   6.403   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      19.227   7.531   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.235   8.401   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.649   9.885   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      21.990  10.641   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      21.727  12.231   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      23.473  10.227   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.230   8.885   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.816   7.402   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.336   8.043   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.141   6.618   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.483   7.374   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.808   6.590   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.793   5.051   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.031   6.022   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.118   4.267   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.460   5.023   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.637   6.553   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.146   6.857   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      32.902   5.516   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      31.860   4.382   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      29.102   2.727   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      27.761   1.971   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      27.791   0.374   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      26.435   2.755   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      25.109   3.538   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      26.451   4.294   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.125   5.078   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.282   3.414   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    4   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   48                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   29                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   19   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   48                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   47                                             
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   36   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45   47                                                       
CONECT   47   46   45   34   48                                             
CONECT   48   47   16   31   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈O₁₃

Average Mass

688.7670 Da

Monoisotopic Mass

688.30949 Da

IUPAC Name

(1R,2R,3Z,8S,9S,10R,11S,12S,13R,15S,18R,19S)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0^{2,9}.0^{13,15}.0^{13,19}]henicos-3-en-11-yl (2S)-2-{[(2R)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H](O)C(=O)O[C@@H](C(C)C)C(=O)O[C@@H]1[C@H](O)[C@@H]2[C@](C)(\C=C/C(=O)OC[C@@]2(C)O)[C@H]2CC[C@@]3(C)[C@@H](OC(=O)[C@H]4O[C@@]34[C@]12C)C1=COC=C1

InChI Identifier

InChI=1S/C36H48O13/c1-17(2)22(38)29(40)46-24(18(3)4)30(41)48-27-23(39)25-32(5,12-10-21(37)45-16-34(25,7)43)20-9-13-33(6)26(19-11-14-44-15-19)47-31(42)28-36(33,49-28)35(20,27)8/h10-12,14-15,17-18,20,22-28,38-39,43H,9,13,16H2,1-8H3/b12-10-/t20-,22-,23-,24+,25-,26+,27-,28-,32-,33+,34-,35+,36-/m1/s1

InChI Key

RCYZADKTJDQLRC-JFULSUQOSA-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

Classification

Not classified

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	3.4	ChemAxon
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	191.56 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.5 m³·mol⁻¹	ChemAxon
Polarizability	69.39 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate (NP0231121)

MOL for NP0231121 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate)

3D MOL for NP0231121 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate)

3D SDF for NP0231121 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate)

3D-SDF for NP0231121 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate)

PDB for NP0231121 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate)

3D PDB for NP0231121 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate)

SMILES for NP0231121 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate)

INCHI for NP0231121 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate)

Structure for NP0231121 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate)

3D Structure for NP0231121 ((1r,2r,3z,8s,9s,10r,11s,12s,13r,15s,18s,19s)-18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl (2s)-2-{[(2r)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylbutanoate)