NP-MRD: Showing NP-Card for 4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate (NP0250318)

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Record Information

Version

2.0

Created at

2022-09-07 13:06:34 UTC

Updated at

2022-09-07 13:06:34 UTC

NP-MRD ID

NP0250318

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate

Description

4-(Acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]Icos-13-en-2-yl benzoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate is found in Taxus media. Based on a literature review very few articles have been published on 4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]Icos-13-en-2-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072215062D          

 54 59  0  0  0  0            999 V2000
    4.2053    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 32 69  1  0
 32 70  1  0
 22 67  1  1
 53 79  1  0
 53 80  1  0
 53 81  1  0
 54 82  1  0
 54 83  1  0
 54 84  1  0
M  END


  Mrv1652309072215062D          

 54 59  0  0  0  0            999 V2000
    4.2053    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881    1.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8814    2.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0775    0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0820    0.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    0.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1400   -0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2779   -2.1342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358   -2.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -2.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -3.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -3.3486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -3.5528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7315   -4.2693    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7158   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0439   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -2.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -1.1390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -2.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -3.2727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -2.9959    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764   -2.1393    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7533   -0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1454    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    1.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5875    1.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5554    2.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    1.6243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7199    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    2.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    4.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    3.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    2.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057    0.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6415   -0.4439    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 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  2  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  2  0  0  0  0
 45 50  1  0  0  0  0
 41 51  1  0  0  0  0
  5 51  1  0  0  0  0
 18 51  1  0  0  0  0
 40 52  1  0  0  0  0
 30 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250318

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC12COC1CC(OC(=O)C(Cl)(Cl)Cl)C1(C)C2C(OC(=O)C2=CC=CC=C2)C23OC(=O)OC2C(=O)C(C)=C(C(OC(=O)C(Cl)(Cl)Cl)C1=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C34H30Cl6O14/c1-13-18-20(50-27(46)34(38,39)40)22(43)30(5)16(49-26(45)33(35,36)37)11-17-31(12-48-17,53-14(2)41)21(30)24(51-25(44)15-9-7-6-8-10-15)32(29(18,3)4)23(19(13)42)52-28(47)54-32/h6-10,16-17,20-21,23-24H,11-12H2,1-5H3

> <INCHI_KEY>
WZNMWZBNIJXUSJ-UHFFFAOYSA-N

> <FORMULA>
C34H30Cl6O14

> <MOLECULAR_WEIGHT>
875.3

> <EXACT_MASS>
871.9766718

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
75.98740594316047

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate

> <JCHEM_LOGP>
6.6446955349999985

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.99482914906072

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.115920374157266

> <JCHEM_PKA_STRONGEST_BASIC>
-4.170076692921389

> <JCHEM_POLAR_SURFACE_AREA>
184.09999999999997

> <JCHEM_REFRACTIVITY>
188.4485999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0^{1,16}.0^{3,10}.0^{4,7}]icos-13-en-2-yl benzoate

> <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       7.850   3.454   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.324   3.243   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.379   4.458   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.745   1.816   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.691   0.601   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.620   1.829   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.848   0.899   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       7.919  -0.329   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.728  -1.857   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.309  -2.456   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.119  -3.984   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.347  -4.913   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.766  -4.314   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.156  -6.441   0.000  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       5.628  -6.251   0.000  0.00  0.00          Cl+0
HETATM   16 Cl   UNK     0       8.684  -6.632   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0       6.966  -7.969   0.000  0.00  0.00          Cl+0
HETATM   18  C   UNK     0       5.081  -1.527   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.070  -3.067   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.815  -2.455   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.172  -3.953   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.259  -2.195   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.459  -3.511   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.080  -3.477   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.820  -2.126   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.880  -4.793   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0      -1.679  -6.109   0.000  0.00  0.00          Cl+0
HETATM   28 Cl   UNK     0       0.437  -5.592   0.000  0.00  0.00          Cl+0
HETATM   29 Cl   UNK     0      -2.196  -3.993   0.000  0.00  0.00          Cl+0
HETATM   30  C   UNK     0       1.295  -0.913   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.129  -0.178   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.406  -1.038   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.271   1.391   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.648   2.082   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.097   2.229   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.037   3.780   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.492   4.277   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.947   5.749   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       3.424   3.032   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.630   1.629   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.261   1.261   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.077   2.567   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       4.354   3.927   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.140   4.875   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.170   5.233   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.446   6.593   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.262   7.899   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.801   7.845   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.524   6.486   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.709   5.180   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.272   0.002   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.064   0.342   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.596   0.190   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.064  -0.829   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    8   51                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    5    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18   10   19   20   51                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30   22   31   52                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   35   41   52                                             
CONECT   41   40   42   51                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   41    5   18                                                  
CONECT   52   40   30   53   54                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
4-(Acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0,.0,.0,]icos-13-en-2-yl benzoic acid	Generator

Chemical Formula

C₃₄H₃₀Cl₆O₁₄

Average Mass

875.3000 Da

Monoisotopic Mass

871.97667 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)OC12COC1CC(OC(=O)C(Cl)(Cl)Cl)C1(C)C2C(OC(=O)C2=CC=CC=C2)C23OC(=O)OC2C(=O)C(C)=C(C(OC(=O)C(Cl)(Cl)Cl)C1=O)C3(C)C

InChI Identifier

InChI=1S/C34H30Cl6O14/c1-13-18-20(50-27(46)34(38,39)40)22(43)30(5)16(49-26(45)33(35,36)37)11-17-31(12-48-17,53-14(2)41)21(30)24(51-25(44)15-9-7-6-8-10-15)32(29(18,3)4)23(19(13)42)52-28(47)54-32/h6-10,16-17,20-21,23-24H,11-12H2,1-5H3

InChI Key

WZNMWZBNIJXUSJ-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
Taxus media	LOTUS Database	35616633

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
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Cyclohexenone
Alpha-acyloxy ketone
Monocyclic benzene moiety
Carbonic acid diester
Benzenoid
Alpha-halocarboxylic acid derivative
Alpha-halocarboxylic acid or derivatives
Meta-dioxolane
Oxetane
Carbonic acid derivative
Ketone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alkyl chloride
Carbonyl group
Organohalogen compound
Organochloride
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

72828096

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate (NP0250318)

MOL for NP0250318 (4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate)

3D MOL for NP0250318 (4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate)

3D SDF for NP0250318 (4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate)

3D-SDF for NP0250318 (4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate)

PDB for NP0250318 (4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate)

3D PDB for NP0250318 (4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate)

SMILES for NP0250318 (4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate)

INCHI for NP0250318 (4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate)

Structure for NP0250318 (4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate)

3D Structure for NP0250318 (4-(acetyloxy)-10,14,20,20-tetramethyl-11,15,18-trioxo-9,12-bis[(2,2,2-trichloroacetyl)oxy]-6,17,19-trioxapentacyclo[11.6.1.0¹,¹⁶.0³,¹⁰.0⁴,⁷]icos-13-en-2-yl benzoate)