NP-MRD: Showing NP-Card for (1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0283537)

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Record Information

Version

2.0

Created at

2022-09-09 10:50:39 UTC

Updated at

2022-09-09 10:50:39 UTC

NP-MRD ID

NP0283537

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate

Description

CHEMBL2272204 belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate is found in Maytenus boaria and Maytenus disticha. Based on a literature review very few articles have been published on CHEMBL2272204.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092212502D          

 45 48  0  0  1  0            999 V2000
    3.9266    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298    0.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6615    1.6266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8211    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9881    1.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8298    1.5673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6022    2.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309092212502D          

 45 48  0  0  1  0            999 V2000
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    3.4734   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2193   -1.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088   -1.4564    0.0000 O   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  1  0  0  0  0  0  0  0  0  0
    0.8250   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.7540    0.0000 C   0  0  2  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
   -1.2992   -0.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954    1.4426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3272    2.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2851    2.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2108    2.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9634    1.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306    2.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    2.2931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5463    3.2338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058    4.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7895    4.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824    4.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055    5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    6.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    6.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    4.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.1439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2263    1.8996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    2.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    3.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    3.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 22  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 25 41  1  0  0  0  0
 20 41  1  0  0  0  0
 41 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0283537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O13/c1-16-14-23(40-18(3)34)26(42-20(5)36)31(15-39-17(2)33)28(44-29(38)22-12-10-9-11-13-22)25(41-19(4)35)24-27(43-21(6)37)32(16,31)45-30(24,7)8/h9-13,16,23-28H,14-15H2,1-8H3/t16-,23+,24-,25-,26+,27-,28+,31+,32-/m1/s1

> <INCHI_KEY>
NFOQLYSQUBGBCQ-OTHBGTIFSA-N

> <FORMULA>
C32H40O13

> <MOLECULAR_WEIGHT>
632.659

> <EXACT_MASS>
632.246891348

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
63.45768802606558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,6S,7R,8R,9R,12R)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_LOGP>
1.9961899329999977

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2309914515315645

> <JCHEM_POLAR_SURFACE_AREA>
167.03

> <JCHEM_REFRACTIVITY>
150.5351

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,6S,7R,8R,9R,12R)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       7.330   0.693   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.733   1.522   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.722   0.091   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.968   3.036   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.399   3.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.844   2.878   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.416   2.926   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.857   4.186   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.834   5.677   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.100   7.262   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.458   5.881   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.254   1.619   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.861   0.496   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.484  -1.153   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.876  -1.974   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.990  -2.719   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.558   0.233   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.018   0.139   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.540  -1.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.084   1.407   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.188   0.322   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.607   1.111   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.425  -0.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.183   1.293   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.298   2.693   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.611   4.154   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.399   4.576   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.127   4.384   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.532   3.597   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.284   5.537   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.990   4.280   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.020   6.036   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.011   7.595   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.474   8.324   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.900   8.783   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.010  10.025   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.610  11.434   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.141  11.602   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.051  10.360   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.431   8.950   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       0.422   3.546   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.267   5.116   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.737   5.632   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.170   6.563   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   20   31                                             
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18    6   21   41                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   41                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26    6   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   25   20   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀O₁₃

Average Mass

632.6590 Da

Monoisotopic Mass

632.24689 Da

IUPAC Name

(1S,2R,4S,5R,6S,7R,8R,9R,12R)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

Traditional Name

(1S,2R,4S,5R,6S,7R,8R,9R,12R)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@]12OC3(C)C

InChI Identifier

InChI=1S/C32H40O13/c1-16-14-23(40-18(3)34)26(42-20(5)36)31(15-39-17(2)33)28(44-29(38)22-12-10-9-11-13-22)25(41-19(4)35)24-27(43-21(6)37)32(16,31)45-30(24,7)8/h9-13,16,23-28H,14-15H2,1-8H3/t16-,23+,24-,25-,26+,27-,28+,31+,32-/m1/s1

InChI Key

NFOQLYSQUBGBCQ-OTHBGTIFSA-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
Maytenus boaria	LOTUS Database	35616633
Maytenus disticha	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
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	167.03 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	150.54 m³·mol⁻¹	ChemAxon
Polarizability	63.46 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

31116994

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14431374

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate (NP0283537)

MOL for NP0283537 ((1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D MOL for NP0283537 ((1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D SDF for NP0283537 ((1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D-SDF for NP0283537 ((1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

PDB for NP0283537 ((1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D PDB for NP0283537 ((1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

SMILES for NP0283537 ((1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

INCHI for NP0283537 ((1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

Structure for NP0283537 ((1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)

3D Structure for NP0283537 ((1s,2r,4s,5r,6s,7r,8r,9r,12r)-4,5,8,12-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-7-yl benzoate)