NP-MRD: Showing NP-Card for 3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate (NP0306193)

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Record Information

Version

2.0

Created at

2022-09-10 22:31:01 UTC

Updated at

2022-09-10 22:31:01 UTC

NP-MRD ID

NP0306193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate

Description

3,5-Bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). 3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate is found in Carpophyllum maschalocarpum. 3,5-Bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512122D          

 82 86  0  0  0  0            999 V2000
   -8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.1250    0.0000 C   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  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 25 30  2  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
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  2  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  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
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 40 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 51 53  1  0  0  0  0
 49 54  2  0  0  0  0
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M  END

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
   11.6212   -5.8282    2.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8859   -4.6449    1.8546 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5700   -3.7149    1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366   -4.4284    1.9422 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9326   -3.2776    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320   -3.2908    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8129   -2.1579   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3208   -2.2213   -1.6708 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2577   -1.8875   -2.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8343   -1.9270   -4.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4344   -1.5592   -2.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7245   -1.0535    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1347    0.0904   -0.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    0.3912   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882   -0.5268    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -0.1453    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1618   -1.4408    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1171    1.1665   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    1.6724   -0.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6024    1.3444   -2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    1.5052   -3.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2364    3.0972   -5.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4162    2.1040   -3.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9003    2.5434   -2.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    3.1320   -2.3445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189    4.4638   -2.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8203    4.9027   -2.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    5.2447   -2.7981 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3161    3.4048    2.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8667    0.8071    1.7626 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0416   -0.9329    2.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1353   -2.3100   -0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1092   -3.6791   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2108   -4.4103   -1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0637   -4.2923    0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0432   -1.2004   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0504   -1.3383   -1.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6044   -0.3623   -2.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171512122D          

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 46 47  1  0  0  0  0
 47 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  2  0  0  0  0
 51 53  1  0  0  0  0
 49 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 54 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 59 64  2  0  0  0  0
 47 64  1  0  0  0  0
 45 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
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 67 69  1  0  0  0  0
 65 70  2  0  0  0  0
 38 70  1  0  0  0  0
 21 71  1  0  0  0  0
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 71 76  2  0  0  0  0
 14 76  1  0  0  0  0
 12 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 77 82  2  0  0  0  0
  5 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306193

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=CC(OC(C)=O)=C3OC3=CC(OC(C)=O)=C(OC4=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C4)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C54H46O28/c1-23(55)67-35-13-42(71-27(5)59)51(43(14-35)72-28(6)60)80-39-21-47(76-32(10)64)54(48(22-39)77-33(11)65)82-49-16-36(68-24(2)56)15-44(73-29(7)61)53(49)81-38-19-45(74-30(8)62)52(46(20-38)75-31(9)63)79-37-17-40(69-25(3)57)50(78-34(12)66)41(18-37)70-26(4)58/h13-22H,1-12H3

> <INCHI_KEY>
PEOQIGKYBIWISQ-UHFFFAOYSA-N

> <FORMULA>
C54H46O28

> <MOLECULAR_WEIGHT>
1142.934

> <EXACT_MASS>
1142.217560841

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
109.64163240664325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
3.2615262399999994

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.19594229884641

> <JCHEM_POLAR_SURFACE_AREA>
352.5199999999999

> <JCHEM_REFRACTIVITY>
264.61000000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
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HETATM    4  O   UNK     0     -14.670  -5.390   0.000  0.00  0.00           O+0
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HETATM    8  O   UNK     0     -12.003 -10.010   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.670 -10.010   0.000  0.00  0.00           C+0
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HETATM   38  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       6.668 -16.170   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.335 -21.560   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0     -12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0     -13.337 -18.480   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -16.004  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   82                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   77                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   76                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   71                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   23   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   70                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46   65                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   64                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   49   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   54   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64   59   47                                                       
CONECT   65   45   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   65   38                                                       
CONECT   71   21   72   76                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   71   14                                                       
CONECT   77   12   78   82                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   77    5                                                       
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

View in JSmol

Synonyms

Value	Source
3,5-Bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetic acid	Generator

Chemical Formula

C₅₄H₄₆O₂₈

Average Mass

1142.9340 Da

Monoisotopic Mass

1142.21756 Da

IUPAC Name

3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate

Traditional Name

3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(OC(C)=O)=C(OC2=CC(OC(C)=O)=C(OC3=CC(OC(C)=O)=CC(OC(C)=O)=C3OC3=CC(OC(C)=O)=C(OC4=CC(OC(C)=O)=C(OC(C)=O)C(OC(C)=O)=C4)C(OC(C)=O)=C3)C(OC(C)=O)=C2)C(OC(C)=O)=C1

InChI Identifier

InChI=1S/C54H46O28/c1-23(55)67-35-13-42(71-27(5)59)51(43(14-35)72-28(6)60)80-39-21-47(76-32(10)64)54(48(22-39)77-33(11)65)82-49-16-36(68-24(2)56)15-44(73-29(7)61)53(49)81-38-19-45(74-30(8)62)52(46(20-38)75-31(9)63)79-37-17-40(69-25(3)57)50(78-34(12)66)41(18-37)70-26(4)58/h13-22H,1-12H3

InChI Key

PEOQIGKYBIWISQ-UHFFFAOYSA-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
Carpophyllum maschalocarpum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Tannin
Diphenylether
Diaryl ether
Phenol ester
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Ether
Carboxylic acid derivative
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	5.17	ALOGPS
logP	3.26	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	352.52 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	264.61 m³·mol⁻¹	ChemAxon
Polarizability	109.64 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

16182808

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate (NP0306193)

MOL for NP0306193 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

3D MOL for NP0306193 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

3D SDF for NP0306193 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

3D-SDF for NP0306193 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

PDB for NP0306193 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

3D PDB for NP0306193 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

SMILES for NP0306193 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

INCHI for NP0306193 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

Structure for NP0306193 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)

3D Structure for NP0306193 (3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,5-bis(acetyloxy)-2-[3,5-bis(acetyloxy)-4-[3,4,5-tris(acetyloxy)phenoxy]phenoxy]phenoxy]phenoxy]phenyl acetate)