NP-MRD: Showing NP-Card for (1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one (NP0188539)

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Record Information

Version

2.0

Created at

2022-09-04 04:53:16 UTC

Updated at

2022-09-04 04:53:17 UTC

NP-MRD ID

NP0188539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042206532D          

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M  END

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M  END


  Mrv1652309042206532D          

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    0.5206    6.6273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    4.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    4.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    1.1356    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6759    1.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    2.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    1.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882    2.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757    1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969   -0.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  6  0  0  0
 18 24  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
 12 34  2  0  0  0  0
 35 34  1  6  0  0  0
  8 35  1  0  0  0  0
  3 35  1  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  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0188539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@]2(O)COC3=CC(=O)C(=C[C@]13C1=CC(O)=C(O)C=C1C2)[C@@H]1[C@]2(O)COC3=CC(=O)C=C[C@]13C1=CC(O)=C(O)C=C1C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O11/c1-42-29-31(41)11-16-5-23(37)25(39)8-20(16)33(29)12-18(21(35)9-27(33)44-14-31)28-30(40)10-15-4-22(36)24(38)7-19(15)32(28)3-2-17(34)6-26(32)43-13-30/h2-9,12,28-29,36-41H,10-11,13-14H2,1H3/t28?,29?,30-,31+,32-,33-/m1/s1

> <INCHI_KEY>
NDKORKDCFMXLKU-FWOIGSNRSA-N

> <FORMULA>
C33H28O11

> <MOLECULAR_WEIGHT>
600.576

> <EXACT_MASS>
600.163161722

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
39.663186162027536

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,9S,17R)-4,5,9-trihydroxy-17-methoxy-15-[(1R,9S,17R)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0^{1,12}.0^{2,7}]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0^{1,12}.0^{2,7}]heptadeca-2,4,6,12,15-pentaen-14-one

> <JCHEM_LOGP>
0.930491789666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.64507142385638

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.043448013855963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.452409931763981

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
158.95939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,17R)-4,5,9-trihydroxy-17-methoxy-15-[(1R,9S,17R)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0^{1,12}.0^{2,7}]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0^{1,12}.0^{2,7}]heptadeca-2,4,6,12,15-pentaen-14-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       1.556  -1.636   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.436  -0.058   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.818   0.839   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.236  -0.547   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.991  -2.019   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.745  -1.114   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.513  -0.131   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.842   1.432   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.509   2.208   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.537   3.743   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.897   4.454   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.882   4.512   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.897   6.052   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.344   5.994   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.742   6.918   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.393   4.399   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.062   3.556   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.691   4.378   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.477   3.371   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.919   3.899   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.501   3.323   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.206   5.421   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.010   6.426   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.533   6.025   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.742   7.696   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.582   8.481   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.565  10.021   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.677  11.189   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.778  10.776   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.972  12.371   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.103   9.990   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.085   8.451   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.462   7.588   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.222   3.709   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.347   2.120   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.995   2.468   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.305   3.977   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.766   4.463   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.847   5.691   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.918   3.440   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.498   3.768   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.608   1.932   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.147   1.446   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.781  -0.138   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   35                                                  
CONECT    4    3    5    6   44                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   34                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15   16   33                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18   13   25                                             
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   25   33                                                  
CONECT   33   32   14                                                       
CONECT   34   12   35                                                       
CONECT   35   34    8    3   36                                             
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   36   44                                                  
CONECT   44   43    4                                                       
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₂₈O₁₁

Average Mass

600.5760 Da

Monoisotopic Mass

600.16316 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@]2(O)COC3=CC(=O)C(=C[C@]13C1=CC(O)=C(O)C=C1C2)[C@@H]1[C@]2(O)COC3=CC(=O)C=C[C@]13C1=CC(O)=C(O)C=C1C2

InChI Identifier

InChI=1S/C33H28O11/c1-42-29-31(41)11-16-5-23(37)25(39)8-20(16)33(29)12-18(21(35)9-27(33)44-14-31)28-30(40)10-15-4-22(36)24(38)7-19(15)32(28)3-2-17(34)6-26(32)43-13-30/h2-9,12,28-29,36-41H,10-11,13-14H2,1H3/t28?,29?,30-,31+,32-,33-/m1/s1

InChI Key

NDKORKDCFMXLKU-FWOIGSNRSA-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

Not Available

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one (NP0188539)

MOL for NP0188539 ((1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

3D MOL for NP0188539 ((1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

3D SDF for NP0188539 ((1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

3D-SDF for NP0188539 ((1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

PDB for NP0188539 ((1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

3D PDB for NP0188539 ((1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

SMILES for NP0188539 ((1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

INCHI for NP0188539 ((1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

Structure for NP0188539 ((1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)

3D Structure for NP0188539 ((1s,9s,17r)-4,5,9-trihydroxy-17-methoxy-15-[(1r,9s,17r)-4,5,9-trihydroxy-14-oxo-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-17-yl]-11-oxatetracyclo[7.7.1.0¹,¹².0²,⁷]heptadeca-2,4,6,12,15-pentaen-14-one)