NP-MRD: Showing NP-Card for 4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate (NP0209163)

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Record Information

Version

2.0

Created at

2022-09-05 06:27:48 UTC

Updated at

2022-09-05 06:27:48 UTC

NP-MRD ID

NP0209163

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

Description

4,12-Bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl pyridine-3-carboxylate belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate is found in Celastrus angulatus. 4,12-Bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]Dodecan-5-yl pyridine-3-carboxylate is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522312D          

 46 50  0  0  0  0            999 V2000
    5.7077    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3335   -0.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 46  1  0  0  0  0
M  END

     RDKit          3D

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 12 53  1  0
M  END


  Mrv1533004171522312D          

 46 50  0  0  0  0            999 V2000
    5.7077    1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1500    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3691   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -1.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204   -1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071    1.4552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443    1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    1.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    2.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    1.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092    1.3404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334    2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    2.9424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181    2.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582    0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1412   -0.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622   -2.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850   -1.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2345   -1.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998   -1.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009   -0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135   -1.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1603   -2.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -4.3277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513   -3.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -3.0499    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
  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
 10 15  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
  7 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 42 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209163

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC12C(CC3C(OC(C)=O)C1(OC3(C)C)C(C)(O)CC(OC(C)=O)C2OC(=O)C1=CC=CN=C1)OC(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H37NO13/c1-17(34)41-16-31-24(44-28(38)21-9-11-40-15-21)12-22-25(43-19(3)36)32(31,46-29(22,4)5)30(6,39)13-23(42-18(2)35)26(31)45-27(37)20-8-7-10-33-14-20/h7-11,14-15,22-26,39H,12-13,16H2,1-6H3

> <INCHI_KEY>
XGUMDOGBYBYOIT-UHFFFAOYSA-N

> <FORMULA>
C32H37NO13

> <MOLECULAR_WEIGHT>
643.642

> <EXACT_MASS>
643.226490255

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
63.130889992700205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
1.1135427393333344

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.668929180384303

> <JCHEM_PKA_STRONGEST_BASIC>
3.239829839740082

> <JCHEM_POLAR_SURFACE_AREA>
186.99

> <JCHEM_REFRACTIVITY>
152.89439999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

> <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                                  
HETATM    1  C   UNK     0      10.654   2.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.058   1.478   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.197   2.876   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.089  -0.004   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.614  -0.833   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.277   0.223   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.501  -1.201   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.906  -1.128   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.147   0.302   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.378   0.933   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.683  -0.594   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.556  -2.124   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.972  -3.575   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.158  -2.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.508   1.680   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       3.187   2.716   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.788   1.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.242   1.329   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.643   3.052   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.522   2.906   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.402   4.108   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.703   4.577   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.074   2.762   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.714   1.353   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.351   2.502   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.516   3.870   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.480   5.493   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.167   4.150   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.829   0.086   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.730  -1.609   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.008  -2.792   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.636  -4.299   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.425  -2.099   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.638  -3.048   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.066  -2.473   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.283  -0.948   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      12.070   0.001   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      10.642  -0.574   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.319  -2.988   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.605  -4.765   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.166  -5.514   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.957  -5.725   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.511  -7.199   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.776  -8.078   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.002  -7.148   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.496  -5.693   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                                                       
CONECT    6    5    7   15   29                                             
CONECT    7    6    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10    6   16   20                                             
CONECT   16   15   17                                                       
CONECT   17   16    9   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24    6   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39    7   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   42                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
4,12-Bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0,]dodecan-5-yl pyridine-3-carboxylic acid	Generator
4,12-Bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylic acid	Generator
2,6,14-Triacetoxy-9-(3-furylcarbonyloxy)-1-(nicotinoyloxy)dihydro-a-agarofuran-4-ol	Generator
2,6,14-Triacetoxy-9-(3-furylcarbonyloxy)-1-(nicotinoyloxy)dihydro-α-agarofuran-4-ol	Generator

Chemical Formula

C₃₂H₃₇NO₁₃

Average Mass

643.6420 Da

Monoisotopic Mass

643.22649 Da

IUPAC Name

4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

Traditional Name

4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC12C(CC3C(OC(C)=O)C1(OC3(C)C)C(C)(O)CC(OC(C)=O)C2OC(=O)C1=CC=CN=C1)OC(=O)C1=COC=C1

InChI Identifier

InChI=1S/C32H37NO13/c1-17(34)41-16-31-24(44-28(38)21-9-11-40-15-21)12-22-25(43-19(3)36)32(31,46-29(22,4)5)30(6,39)13-23(42-18(2)35)26(31)45-27(37)20-8-7-10-33-14-20/h7-11,14-15,22-26,39H,12-13,16H2,1-6H3

InChI Key

XGUMDOGBYBYOIT-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

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Furoic acid ester
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Cyclitol or derivatives
Pyridine
Cyclic alcohol
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Furan
Carboxylic acid ester
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
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	2.48	ALOGPS
logP	1.11	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	186.99 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	152.89 m³·mol⁻¹	ChemAxon
Polarizability	63.13 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

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

Not Available

Chemspider ID

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KEGG Compound ID

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BioCyc ID

Not Available

BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

14707221

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for 4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate (NP0209163)

MOL for NP0209163 (4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D MOL for NP0209163 (4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D SDF for NP0209163 (4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D-SDF for NP0209163 (4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

PDB for NP0209163 (4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D PDB for NP0209163 (4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

SMILES for NP0209163 (4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

INCHI for NP0209163 (4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

Structure for NP0209163 (4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)

3D Structure for NP0209163 (4,12-bis(acetyloxy)-6-[(acetyloxy)methyl]-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-5-yl pyridine-3-carboxylate)