NP-MRD: Showing NP-Card for (1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate (NP0221343)

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Record Information

Version

2.0

Created at

2022-09-05 22:53:33 UTC

Updated at

2022-09-05 22:53:33 UTC

NP-MRD ID

NP0221343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate

Description

CHEMBL3577218 belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene). (1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate is found in Celastrus vulcanicola. Based on a literature review very few articles have been published on CHEMBL3577218.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062200532D          

 46 51  0  0  1  0            999 V2000
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    5.1835   -1.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4313   -1.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -0.9369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0331   -0.2371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7301    0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4522    0.7570    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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M  END


  Mrv1652309062200532D          

 46 51  0  0  1  0            999 V2000
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    6.2657    0.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018    1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6129    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8879    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517   -0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5406   -0.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    0.5054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    0.5561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7730    1.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349   -0.1234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6531    0.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551    0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0315   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588   -0.8122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4269   -1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -1.6626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4704   -2.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158   -3.7607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288   -4.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2439   -3.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616   -4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642   -5.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491   -5.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1313   -4.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -0.9114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0877   -1.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368   -0.5133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1590   -1.1652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980   -1.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174   -2.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -3.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8759   -2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -1.6957    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
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  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  1  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  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 26 36  1  0  0  0  0
  5 36  1  0  0  0  0
 19 36  1  0  0  0  0
 36 37  1  6  0  0  0
 24 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0221343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@H](OC(=O)C2=CC=CC=C2)[C@H](OC(C)=O)[C@@]2(C)[C@H](C[C@@H]3[C@@H](ON4C(=O)CCC4=O)[C@]12OC3(C)C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H39NO10/c1-20-18-25(43-31(40)22-12-8-6-9-13-22)30(42-21(2)37)34(5)26(44-32(41)23-14-10-7-11-15-23)19-24-29(35(20,34)46-33(24,3)4)45-36-27(38)16-17-28(36)39/h6-15,20,24-26,29-30H,16-19H2,1-5H3/t20-,24-,25+,26+,29-,30+,34-,35-/m1/s1

> <INCHI_KEY>
CEBQOGCIDLLPPG-LPWRDBNFSA-N

> <FORMULA>
C35H39NO10

> <MOLECULAR_WEIGHT>
633.694

> <EXACT_MASS>
633.25739646

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
65.57699643152469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl benzoate

> <JCHEM_LOGP>
4.721468256

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.939492339862486

> <JCHEM_PKA_STRONGEST_BASIC>
-4.157084477856227

> <JCHEM_POLAR_SURFACE_AREA>
134.73999999999998

> <JCHEM_REFRACTIVITY>
161.2427000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      11.080  -2.782   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.676  -3.391   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.494  -4.903   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.272  -2.633   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.690  -1.749   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.528  -0.443   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.829   0.567   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.178   1.413   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.821   2.976   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.696   0.713   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.697   1.883   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.211   1.601   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.724   0.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.723  -1.021   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.209  -0.739   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.832   0.943   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.292   1.038   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.176   2.646   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.358  -0.230   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.086   0.855   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.668   0.065   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.850   1.444   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.059  -0.116   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.976  -1.516   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.664  -2.977   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.264  -3.104   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.611  -4.812   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.600  -6.396   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.896  -7.020   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.534  -7.635   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.055  -7.398   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.022  -8.597   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.467 -10.033   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.945 -10.270   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.979  -9.071   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.118  -1.701   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.764  -3.335   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.242  -0.958   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.030  -2.175   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       3.170  -3.624   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       3.766  -5.044   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.510  -5.033   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.600  -6.050   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.283  -5.252   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.635  -3.753   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.115  -3.165   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   36                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16    6   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   36   38                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   26    5   19   37                                             
CONECT   37   36                                                            
CONECT   38   24   19   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₃₉NO₁₀

Average Mass

633.6940 Da

Monoisotopic Mass

633.25740 Da

IUPAC Name

(1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl benzoate

Traditional Name

(1S,2R,4S,5R,6R,7S,9R,12R)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-4-yl benzoate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H](OC(=O)C2=CC=CC=C2)[C@H](OC(C)=O)[C@@]2(C)[C@H](C[C@@H]3[C@@H](ON4C(=O)CCC4=O)[C@]12OC3(C)C)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C35H39NO10/c1-20-18-25(43-31(40)22-12-8-6-9-13-22)30(42-21(2)37)34(5)26(44-32(41)23-14-10-7-11-15-23)19-24-29(35(20,34)46-33(24,3)4)45-36-27(38)16-17-28(36)39/h6-15,20,24-26,29-30H,16-19H2,1-5H3/t20-,24-,25+,26+,29-,30+,34-,35-/m1/s1

InChI Key

CEBQOGCIDLLPPG-LPWRDBNFSA-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 vulcanicola	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as agarofurans. These are organic compounds containing an agarofuran moiety( a three-ring system, with core fragment oxatricyclo[7.2.1.0^{1,6}]Dodec-2-ene).

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Agarofurans

Alternative Parents

Substituents

Agarofuran
Benzoate ester
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Benzoyl
Oxepane
Monocyclic benzene moiety
Benzenoid
2-pyrrolidone
Pyrrolidone
Dicarboximide
Tetrahydrofuran
Pyrrolidine
Carboxylic acid ester
Lactam
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
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	4.72	ChemAxon
pKa (Strongest Acidic)	17.94	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	134.74 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	161.24 m³·mol⁻¹	ChemAxon
Polarizability	65.58 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

59004876

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122177558

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,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate (NP0221343)

MOL for NP0221343 ((1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate)

3D MOL for NP0221343 ((1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate)

3D SDF for NP0221343 ((1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate)

3D-SDF for NP0221343 ((1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate)

PDB for NP0221343 ((1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate)

3D PDB for NP0221343 ((1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate)

SMILES for NP0221343 ((1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate)

INCHI for NP0221343 ((1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate)

Structure for NP0221343 ((1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate)

3D Structure for NP0221343 ((1s,2r,4s,5r,6r,7s,9r,12r)-5-(acetyloxy)-7-(benzoyloxy)-12-[(2,5-dioxopyrrolidin-1-yl)oxy]-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.0¹,⁶]dodecan-4-yl benzoate)