NP-MRD: Showing NP-Card for [(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate (NP0329065)

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Record Information

Version

2.0

Created at

2022-09-12 13:05:52 UTC

Updated at

2022-09-12 13:05:52 UTC

NP-MRD ID

NP0329065

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate

Description

[(2R,3R,4R,5R)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety. [(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate is found in Hamamelis virginiana. Based on a literature review very few articles have been published on [(2R,3R,4R,5R)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122215052D          

 58 60  0  0  1  0            999 V2000
   -4.6448    1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592    0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303    0.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -2.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869   -1.6906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3579   -1.6906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8882   -1.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1724   -1.0586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1098   -0.2833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2330    0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7688    2.1857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991    1.5537    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
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  2  0  0  0  0
 18 35  1  0  0  0  0
 14 36  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END

     RDKit          3D

 94 96  0  0  0  0  0  0  0  0999 V2000
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 41 40  1  0
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 27 28  1  0
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 25 30  1  0
 30 31  1  0
 31 32  1  0
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 52 89  1  0
 52 90  1  0
 52 91  1  0
 48 88  1  0
 43 84  1  6
 46 85  1  0
 46 86  1  0
 46 87  1  0
M  END


  Mrv1652309122215052D          

 58 60  0  0  1  0            999 V2000
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   -3.2158   -1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3579   -1.6906    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4600    4.8569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3865    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    3.1631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    3.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0114    2.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    3.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    1.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -2.6091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0189   -3.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616   -2.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -4.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758   -2.4658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6061   -3.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3239   -3.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4886   -4.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8542   -4.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303   -2.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -1.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -2.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -2.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -3.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737   -3.3406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3592   -0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7882   -0.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0737   -1.6906    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 20 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  2  0  0  0  0
 18 35  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 38 43  1  0  0  0  0
 12 43  1  0  0  0  0
 43 44  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
  7 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 49 54  2  0  0  0  0
  5 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0329065

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1CO[C@H](OC(=O)C2=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C2)[C@@](O)(COC(=O)C2=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C2)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O22/c1-15(37)50-25-9-23(10-26(51-16(2)38)30(25)55-20(6)42)33(45)49-14-36(47)32(57-22(8)44)29(54-19(5)41)13-48-35(36)58-34(46)24-11-27(52-17(3)39)31(56-21(7)43)28(12-24)53-18(4)40/h9-12,29,32,35,47H,13-14H2,1-8H3/t29-,32-,35-,36-/m1/s1

> <INCHI_KEY>
PUZQCGDDJIKCGB-YTDHJKHMSA-N

> <FORMULA>
C36H36O22

> <MOLECULAR_WEIGHT>
820.662

> <EXACT_MASS>
820.169822799

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
77.9418287170202

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4R,5R)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate

> <JCHEM_LOGP>
0.44787878966666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.266458695940967

> <JCHEM_PKA_STRONGEST_BASIC>
-4.354704262349411

> <JCHEM_POLAR_SURFACE_AREA>
292.46

> <JCHEM_REFRACTIVITY>
180.88420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4R,5R)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.670   3.004   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.670   1.464   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.004   0.694   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.337   0.694   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -7.337  -0.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.003  -1.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.003  -3.156   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.669  -3.926   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.669  -5.466   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.336  -3.156   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.002  -3.926   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.668  -3.156   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.658  -1.976   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.322  -1.976   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.205  -0.529   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.785   0.651   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.302   0.383   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.258   2.098   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.258   2.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.785   3.813   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.302   4.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.292   2.900   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.765   1.453   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.808   3.168   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.795   4.992   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.322   6.439   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.332   7.619   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.185   7.352   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.859   9.066   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.721   4.725   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.711   5.905   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.228   5.637   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.755   4.190   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.218   6.817   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.248   3.278   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.838  -2.243   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.365  -3.691   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.375  -4.870   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.902  -6.317   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.418  -6.585   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.408  -5.405   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.945  -8.032   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.141  -4.603   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.131  -5.783   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.605  -7.230   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.912  -7.497   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.595  -8.409   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -7.337  -3.926   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.670  -3.156   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -10.004  -3.926   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -10.004  -5.466   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.670  -6.236   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -11.338  -6.236   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.670  -1.616   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.004  -0.846   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -11.338  -1.616   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.671  -0.846   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -11.338  -3.156   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   54                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   43                                             
CONECT   13   12                                                            
CONECT   14   12   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   35                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   20   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   18                                                       
CONECT   36   14   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38   12   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48    7   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49    5   55                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4R,5R)-4,5-Bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoic acid	Generator

Chemical Formula

C₃₆H₃₆O₂₂

Average Mass

820.6620 Da

Monoisotopic Mass

820.16982 Da

IUPAC Name

[(2R,3R,4R,5R)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate

Traditional Name

[(2R,3R,4R,5R)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CO[C@H](OC(=O)C2=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C2)[C@@](O)(COC(=O)C2=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C2)[C@@H]1OC(C)=O

InChI Identifier

InChI=1S/C36H36O22/c1-15(37)50-25-9-23(10-26(51-16(2)38)30(25)55-20(6)42)33(45)49-14-36(47)32(57-22(8)44)29(54-19(5)41)13-48-35(36)58-34(46)24-11-27(52-17(3)39)31(56-21(7)43)28(12-24)53-18(4)40/h9-12,29,32,35,47H,13-14H2,1-8H3/t29-,32-,35-,36-/m1/s1

InChI Key

PUZQCGDDJIKCGB-YTDHJKHMSA-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

Species Name	Source	Reference
Hamamelis virginiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gallic acid and derivatives. Gallic acid and derivatives are compounds containing a 3,4,5-trihydroxybenzoic acid moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Gallic acid and derivatives

Alternative Parents

Substituents

Gallic acid or derivatives
Benzoate ester
Phenol ester
Phenoxy compound
Benzoyl
Oxane
Monosaccharide
Tertiary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.45	ChemAxon
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	292.46 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	180.88 m³·mol⁻¹	ChemAxon
Polarizability	77.94 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162921526

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate (NP0329065)

MOL for NP0329065 ([(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate)

3D MOL for NP0329065 ([(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate)

3D SDF for NP0329065 ([(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate)

3D-SDF for NP0329065 ([(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate)

PDB for NP0329065 ([(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate)

3D PDB for NP0329065 ([(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate)

SMILES for NP0329065 ([(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate)

INCHI for NP0329065 ([(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate)

Structure for NP0329065 ([(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate)

3D Structure for NP0329065 ([(2r,3r,4r,5r)-4,5-bis(acetyloxy)-3-hydroxy-2-[3,4,5-tris(acetyloxy)benzoyloxy]oxan-3-yl]methyl 3,4,5-tris(acetyloxy)benzoate)