NP-MRD: Showing NP-Card for (7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate (NP0255053)

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Record Information

Version

2.0

Created at

2022-09-07 19:24:26 UTC

Updated at

2022-09-07 19:24:26 UTC

NP-MRD ID

NP0255053

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate

Description

Cochliodone F belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Based on a literature review very few articles have been published on Cochliodone F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221242D          

 50 53  0  0  1  0            999 V2000
   -6.3781    6.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0959    5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6262    4.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2835    5.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8138    4.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
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  7  8  2  0  0  0  0
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  9 10  2  0  0  0  0
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 41 47  1  0  0  0  0
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 47 48  2  0  0  0  0
 23 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072221242D          

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   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2835    0.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138    1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3441    0.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0619   -0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1565    0.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 27 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 25 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 41 47  1  0  0  0  0
 24 47  1  0  0  0  0
 47 48  2  0  0  0  0
 23 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0255053

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCCC1=CC2=C(C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1)C1=C2C=C(CCCC(C)OC=O)OC=C2C(=O)[C@](C)(OC(C)=O)C1=O)OC=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H38O14/c1-19(47-17-37)9-7-11-23-13-25-27(15-45-23)31(41)35(5,49-21(3)39)33(43)29(25)30-26-14-24(12-8-10-20(2)48-18-38)46-16-28(26)32(42)36(6,34(30)44)50-22(4)40/h13-20H,7-12H2,1-6H3/t19?,20?,35-,36+

> <INCHI_KEY>
YFVMPIKFZVJKTL-MIOBVOACSA-N

> <FORMULA>
C36H38O14

> <MOLECULAR_WEIGHT>
694.686

> <EXACT_MASS>
694.226155904

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
69.70979680097125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,7'R)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-6H,6'H,7H,7'H,8H,8'H-[5,5'-biisochromene]-7-yl acetate

> <JCHEM_LOGP>
2.6168766299999993

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.91307974191279

> <JCHEM_POLAR_SURFACE_AREA>
191.94

> <JCHEM_REFRACTIVITY>
176.79160000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7S,7'R)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromene]-7-yl acetate

> <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                                  
HETATM    1  C   UNK     0     -11.906  11.632   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.379  10.185   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -12.369   9.005   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -9.862   9.917   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.852   8.203   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.002  10.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.862   0.863   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.852   2.577   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -11.842   1.398   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.316  -0.049   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -13.359   1.665   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -10.669   4.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.669   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   49                                             
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   12   22                                                       
CONECT   22   21    9   23                                                  
CONECT   23   22   24   49                                                  
CONECT   24   23   25   47                                                  
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   27   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   25   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   47                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   41   24   48                                                  
CONECT   48   47                                                            
CONECT   49   23    5   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₈O₁₄

Average Mass

694.6860 Da

Monoisotopic Mass

694.22616 Da

IUPAC Name

(7S,7'R)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-6H,6'H,7H,7'H,8H,8'H-[5,5'-biisochromene]-7-yl acetate

Traditional Name

(7S,7'R)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromene]-7-yl acetate

CAS Registry Number

Not Available

SMILES

CC(CCCC1=CC2=C(C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1)C1=C2C=C(CCCC(C)OC=O)OC=C2C(=O)[C@](C)(OC(C)=O)C1=O)OC=O

InChI Identifier

InChI=1S/C36H38O14/c1-19(47-17-37)9-7-11-23-13-25-27(15-45-23)31(41)35(5,49-21(3)39)33(43)29(25)30-26-14-24(12-8-10-20(2)48-18-38)46-16-28(26)32(42)36(6,34(30)44)50-22(4)40/h13-20H,7-12H2,1-6H3/t19?,20?,35-,36+

InChI Key

YFVMPIKFZVJKTL-MIOBVOACSA-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 tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Azaphilone
Cyclohexenone
Alpha-acyloxy ketone
Pyran
Vinylogous ester
Cyclic ketone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.62	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	191.94 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	176.79 m³·mol⁻¹	ChemAxon
Polarizability	69.71 Å³	ChemAxon
Number of Rings	4	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

78442340

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate (NP0255053)

MOL for NP0255053 ((7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate)

3D MOL for NP0255053 ((7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate)

3D SDF for NP0255053 ((7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate)

3D-SDF for NP0255053 ((7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate)

PDB for NP0255053 ((7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate)

3D PDB for NP0255053 ((7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate)

SMILES for NP0255053 ((7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate)

INCHI for NP0255053 ((7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate)

Structure for NP0255053 ((7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate)

3D Structure for NP0255053 ((7s,7'r)-7'-(acetyloxy)-3,3'-bis[4-(formyloxy)pentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-[5,5'-biisochromen]-7-yl acetate)