NP-MRD: Showing NP-Card for (1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone (NP0230739)

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Record Information

Version

2.0

Created at

2022-09-06 11:17:06 UTC

Updated at

2022-09-06 11:17:06 UTC

NP-MRD ID

NP0230739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone

Description

(1R,9s)-4,4,6,6,12,12,14,14-octamethyl-9-(propan-2-yl)-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]Hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. (1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone is found in Rhodomyrtus tomentosa. Based on a literature review very few articles have been published on (1r,9s)-4,4,6,6,12,12,14,14-octamethyl-9-(propan-2-yl)-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]Hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062213172D          

 31 34  0  0  0  0            999 V2000
    1.6051   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -0.7537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1042   -1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    1.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2602    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0328    1.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0017    1.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5656    0.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4096   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1511   -0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244   -1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    0.0713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5350    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350   -1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2295   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2871   -1.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -0.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    1.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6843    1.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  6 15  1  0  0  0  0
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 18  7  1  6  0  0  0
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 30 31  2  0  0  0  0
M  END

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
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    0.0775    0.9031    0.8179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2530   -0.0244    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    0.6756    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    1.7305   -0.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267    0.2184    0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466    1.0804   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9310    0.3532    1.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -1.2045    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836   -1.6322   -0.2913 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936   -2.1223    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699   -2.4725   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9857   -3.3947    1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9672   -0.2066   -3.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436    1.0400   -3.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2336   -0.7302   -3.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6570    2.2611   -1.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    1.4406    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5470    1.0170   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6441    0.7713    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21  4  1  0
 15  6  1  0
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 17 50  1  0
M  END


  Mrv1652309062213172D          

 31 34  0  0  0  0            999 V2000
    1.6051   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -1.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0340   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -0.7537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1042   -1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -0.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1060    0.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3789    1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3626    1.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6843    1.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0230739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@]12OC3=C([C@H]1C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O)C(=O)C(C)(C)C(=O)C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O6/c1-11(2)25-14(12-15(26)21(3,4)19(28)23(7,8)17(12)30-25)13-16(27)22(5,6)20(29)24(9,10)18(13)31-25/h11,14H,1-10H3/t14-,25+

> <INCHI_KEY>
OYIYCGXVBRNSGO-IAKYFKSNSA-N

> <FORMULA>
C25H32O6

> <MOLECULAR_WEIGHT>
428.525

> <EXACT_MASS>
428.21988875

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
45.991143966712436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,9s)-4,4,6,6,12,12,14,14-octamethyl-9-(propan-2-yl)-8,10-dioxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone

> <JCHEM_LOGP>
5.651371584333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.5883372043856

> <JCHEM_PKA_STRONGEST_BASIC>
-4.694392844899404

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
116.8376

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone

> <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       2.996  -3.717   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.330  -2.947   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.664  -3.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.330  -1.407   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.794  -1.883   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.700  -0.637   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.794   0.609   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.421   2.016   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.516   3.262   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.952   2.177   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.528   3.657   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.337   2.852   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.858   0.931   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      10.389   1.092   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       8.231  -0.476   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.615  -1.151   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.446  -2.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.330   0.133   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.865   0.609   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.960  -0.637   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.865  -1.883   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.428  -0.476   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.536  -2.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.066  -0.848   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.198   0.931   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.729   1.092   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.707   2.177   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.677   2.852   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.132   3.657   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.239   2.016   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.144   3.262   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   18   21                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   15                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    6   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    7    4   19                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20    4                                                       
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   19   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₂O₆

Average Mass

428.5250 Da

Monoisotopic Mass

428.21989 Da

IUPAC Name

(1r,9s)-4,4,6,6,12,12,14,14-octamethyl-9-(propan-2-yl)-8,10-dioxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone

Traditional Name

(1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0^{2,7}.0^{11,16}]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)[C@]12OC3=C([C@H]1C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O)C(=O)C(C)(C)C(=O)C3(C)C

InChI Identifier

InChI=1S/C25H32O6/c1-11(2)25-14(12-15(26)21(3,4)19(28)23(7,8)17(12)30-25)13-16(27)22(5,6)20(29)24(9,10)18(13)31-25/h11,14H,1-10H3/t14-,25+

InChI Key

OYIYCGXVBRNSGO-IAKYFKSNSA-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
Rhodomyrtus tomentosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furofurans. These are organic compounds containing a two furan rings fused to each other. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furofurans

Sub Class

Not Available

Direct Parent

Furofurans

Alternative Parents

Substituents

Furofuran
Ketal
Cyclohexenone
Vinylogous ester
Dihydrofuran
Cyclic ketone
Ketone
Oxacycle
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	5.65	ChemAxon
pKa (Strongest Acidic)	7.59	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	86.74 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	116.84 m³·mol⁻¹	ChemAxon
Polarizability	45.99 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00056843

Chemspider ID

65061261

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 (1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone (NP0230739)

MOL for NP0230739 ((1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone)

3D MOL for NP0230739 ((1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone)

3D SDF for NP0230739 ((1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone)

3D-SDF for NP0230739 ((1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone)

PDB for NP0230739 ((1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone)

3D PDB for NP0230739 ((1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone)

SMILES for NP0230739 ((1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone)

INCHI for NP0230739 ((1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone)

Structure for NP0230739 ((1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone)

3D Structure for NP0230739 ((1r,9s)-9-isopropyl-4,4,6,6,12,12,14,14-octamethyl-8,10-dioxatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2(7),11(16)-diene-3,5,13,15-tetrone)