NP-MRD: Showing NP-Card for 4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate (NP0216966)

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Record Information

Version

2.0

Created at

2022-09-05 17:08:27 UTC

Updated at

2022-09-05 17:08:28 UTC

NP-MRD ID

NP0216966

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate

Description

4,5,12-Tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl furan-3-carboxylate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. 4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate is found in Celastrus angulatus and Tripterygium wilfordii. 4,5,12-Tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-7-yl furan-3-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191517182D          

 49 52  0  0  0  0            999 V2000
    3.9449    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    4.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    5.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    3.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    3.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    2.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    2.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    1.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2792    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.0746    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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  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 14  1  0  0  0  0
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  8 19  1  0  0  0  0
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 32 33  1  0  0  0  0
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 14 46  1  0  0  0  0
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 47 49  1  0  0  0  0
M  END

     RDKit          3D

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  6 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
 13 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  6
 45 92  1  6
 48 93  1  0
 48 94  1  0
 48 95  1  0
 16 67  1  6
 20 68  1  0
 21 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 22 74  1  0
 23 75  1  1
 31 78  1  0
 29 77  1  0
 28 76  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END


  Mrv1533004191517182D          

 49 52  0  0  0  0            999 V2000
    3.9449    5.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    4.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715    5.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    3.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    3.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    2.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    2.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8298    1.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    1.9935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    3.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    2.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -0.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -0.6870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    0.1726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8607    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    2.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247    2.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    2.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658    1.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9337    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    3.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    3.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755    3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    4.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    4.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    5.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0311    6.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262    5.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8623    4.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    1.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630    2.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9400    3.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474    3.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    0.3907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -0.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 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
 16 19  1  0  0  0  0
  8 19  1  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
 21 23  1  0  0  0  0
 21 24  1  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
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 24 41  1  0  0  0  0
 19 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
 14 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216966

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(=O)OCC12C(OC(C)=O)C(CC(C)(O)C11OC(C)(C)C(C1OC(C)=O)C(OC(=O)C(C)C)C2OC(=O)C1=COC=C1)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O15/c1-16(2)28(38)43-15-33-25(45-19(6)36)22(44-18(5)35)13-32(10,41)34(33)26(46-20(7)37)23(31(8,9)49-34)24(47-29(39)17(3)4)27(33)48-30(40)21-11-12-42-14-21/h11-12,14,16-17,22-27,41H,13,15H2,1-10H3

> <INCHI_KEY>
QRUFLPVXOHVGFB-UHFFFAOYSA-N

> <FORMULA>
C34H46O15

> <MOLECULAR_WEIGHT>
694.727

> <EXACT_MASS>
694.283670781

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
69.2549974328933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.3913859329999987

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.668642508288972

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0525558031506432

> <JCHEM_POLAR_SURFACE_AREA>
200.39999999999998

> <JCHEM_REFRACTIVITY>
162.93579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       7.364   9.875   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.142   8.802   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.547  10.297   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.923   7.131   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.527   7.421   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       4.725   5.552   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.449   4.134   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.844   2.878   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.416   2.926   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.160   3.721   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.671   4.442   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.059   5.878   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.284   4.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.254   1.619   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.558   0.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.018   0.139   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.676  -1.386   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.170  -1.282   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.084   1.407   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.188   0.322   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.607   1.111   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.514  -0.256   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.216   1.311   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.298   2.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.611   4.154   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.473   4.209   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.258   4.291   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.536   3.277   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.476   5.460   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.059   5.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.711   7.071   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.990   4.280   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.645   5.899   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.514   7.288   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.737   8.373   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.167   8.742   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.792   9.947   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.058  11.232   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.542  10.820   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.610   9.282   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.033   2.135   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.319   3.666   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.304   5.402   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.755   6.103   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.649   6.915   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.763   0.729   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.917  -0.507   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.528  -0.411   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.090  -2.097   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19   32                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   46                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16    8   20   41                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   41                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   25    8   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   36                                                       
CONECT   41   24   19   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   14   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Value	Source
4,5,12-Tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0,]dodecan-7-yl furan-3-carboxylic acid	Generator
4,5,12-Tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylic acid	Generator

Chemical Formula

C₃₄H₄₆O₁₅

Average Mass

694.7270 Da

Monoisotopic Mass

694.28367 Da

IUPAC Name

4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate

Traditional Name

4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)OCC12C(OC(C)=O)C(CC(C)(O)C11OC(C)(C)C(C1OC(C)=O)C(OC(=O)C(C)C)C2OC(=O)C1=COC=C1)OC(C)=O

InChI Identifier

InChI=1S/C34H46O15/c1-16(2)28(38)43-15-33-25(45-19(6)36)22(44-18(5)35)13-32(10,41)34(33)26(46-20(7)37)23(31(8,9)49-34)24(47-29(39)17(3)4)27(33)48-30(40)21-11-12-42-14-21/h11-12,14,16-17,22-27,41H,13,15H2,1-10H3

InChI Key

QRUFLPVXOHVGFB-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
Celastrus angulatus	LOTUS Database	35616633
Tripterygium wilfordii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Furoic acid ester
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Cyclitol or derivatives
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
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
logP	2.81	ALOGPS
logP	2.39	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	200.4 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	162.94 m³·mol⁻¹	ChemAxon
Polarizability	69.25 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate (NP0216966)

MOL for NP0216966 (4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D MOL for NP0216966 (4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D SDF for NP0216966 (4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D-SDF for NP0216966 (4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

PDB for NP0216966 (4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D PDB for NP0216966 (4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

SMILES for NP0216966 (4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

INCHI for NP0216966 (4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

Structure for NP0216966 (4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)

3D Structure for NP0216966 (4,5,12-tris(acetyloxy)-2-hydroxy-2,10,10-trimethyl-8-[(2-methylpropanoyl)oxy]-6-{[(2-methylpropanoyl)oxy]methyl}-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl furan-3-carboxylate)