NP-MRD: Showing NP-Card for (1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione (NP0305741)

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Record Information

Version

2.0

Created at

2022-09-10 21:48:25 UTC

Updated at

2022-09-10 21:48:25 UTC

NP-MRD ID

NP0305741

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione

Description

(1S,2S,5R,7R,9R,11S)-9-benzoyl-11-[(6E)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]Tetradecane-10,12,13-trione belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione is found in Hypericum henryi. Based on a literature review very few articles have been published on (1S,2S,5R,7R,9R,11S)-9-benzoyl-11-[(6E)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]Tetradecane-10,12,13-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102223482D          

 44 48  0  0  1  0            999 V2000
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M  END

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M  END


  Mrv1652309102223482D          

 44 48  0  0  1  0            999 V2000
   -2.0623   -0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4611   -1.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4295   -0.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    0.0525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2765    0.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    1.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0241    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7253    1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    1.1874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4775    1.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.7657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3511    0.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -0.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1583   -1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -2.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575   -3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662   -3.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412   -3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -4.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -4.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -5.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -5.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1986   -5.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -0.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    0.3150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9540    0.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8964    0.5530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8119    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    1.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0173    0.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4958   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1529   -1.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -1.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0955    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    2.3097    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  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 14 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  1  0  0  0
  5 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 31 40  1  0  0  0  0
 14 40  1  0  0  0  0
 40 41  2  0  0  0  0
 31 42  1  0  0  0  0
 12 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305741

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)\C=C\CCC(C)=CC[C@]12C[C@H]3C[C@H]4C(C)(C)O[C@@H](C=C(C)C)[C@@]4(C1=O)C(=O)[C@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H50O5/c1-24(2)15-13-14-16-26(5)19-20-37-23-28-22-29-36(8,9)44-30(21-25(3)4)38(29,32(37)41)34(43)39(33(37)42,35(28,6)7)31(40)27-17-11-10-12-18-27/h10-13,15,17-19,21,24,28-30H,14,16,20,22-23H2,1-9H3/b15-13+,26-19?/t28-,29+,30+,37+,38+,39+/m1/s1

> <INCHI_KEY>
NQIJROSKTOJIMN-NWRKJADMSA-N

> <FORMULA>
C39H50O5

> <MOLECULAR_WEIGHT>
598.824

> <EXACT_MASS>
598.36582471

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.850  -1.166   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.323  -1.597   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.727  -3.151   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.802  -0.961   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.533   0.098   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.516   1.269   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.209   2.658   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.045   4.278   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.354   3.121   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.731   2.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.758   3.472   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.351   3.296   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.389   1.708   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.525  -0.047   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.029  -1.934   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.958  -3.686   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.304  -5.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.707  -6.312   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.483  -6.813   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.943  -6.811   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.172  -8.144   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.368  -8.142   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.139  -9.475   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.679  -9.473   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.371 -10.810   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.054  -0.709   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.496  -1.502   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.062   0.588   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.647   0.827   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.499   2.658   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.407   1.032   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.116   1.314   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.460   2.257   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.833  -0.076   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.366   0.070   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.259  -1.185   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.619  -2.586   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.086  -2.732   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.984  -1.859   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.051  -0.408   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.277  -1.740   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.778   2.615   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.872   3.849   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.242   4.311   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   28                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11   28                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   26   40                                             
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   14   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    5   10   29                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   40   42                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   31   14   41                                                  
CONECT   41   40                                                            
CONECT   42   31   12   43   44                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₀O₅

Average Mass

598.8240 Da

Monoisotopic Mass

598.36582 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)\C=C\CCC(C)=CC[C@]12C[C@H]3C[C@H]4C(C)(C)O[C@@H](C=C(C)C)[C@@]4(C1=O)C(=O)[C@](C(=O)C1=CC=CC=C1)(C2=O)C3(C)C

InChI Identifier

InChI=1S/C39H50O5/c1-24(2)15-13-14-16-26(5)19-20-37-23-28-22-29-36(8,9)44-30(21-25(3)4)38(29,32(37)41)34(43)39(33(37)42,35(28,6)7)31(40)27-17-11-10-12-18-27/h10-13,15,17-19,21,24,28-30H,14,16,20,22-23H2,1-9H3/b15-13+,26-19?/t28-,29+,30+,37+,38+,39+/m1/s1

InChI Key

NQIJROSKTOJIMN-NWRKJADMSA-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
Hypericum henryi	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Monoterpenoid
Aromatic monoterpenoid
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162819395

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione (NP0305741)

MOL for NP0305741 ((1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D MOL for NP0305741 ((1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D SDF for NP0305741 ((1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D-SDF for NP0305741 ((1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

PDB for NP0305741 ((1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D PDB for NP0305741 ((1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

SMILES for NP0305741 ((1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

INCHI for NP0305741 ((1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

Structure for NP0305741 ((1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)

3D Structure for NP0305741 ((1s,2s,5r,7r,9r,11s)-9-benzoyl-11-[(6e)-3,8-dimethylnona-2,6-dien-1-yl]-4,4,8,8-tetramethyl-2-(2-methylprop-1-en-1-yl)-3-oxatetracyclo[7.3.1.1⁷,¹¹.0¹,⁵]tetradecane-10,12,13-trione)