NP-MRD: Showing NP-Card for 13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione (NP0284037)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 11:33:51 UTC

Updated at

2022-09-09 11:33:51 UTC

NP-MRD ID

NP0284037

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione

Description

13,19-Dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. 13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione is found in Citrus yuko. 13,19-Dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]Nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171503092D          

 47 53  0  0  0  0            999 V2000
    6.8301    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0563    2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    1.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    2.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    2.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    3.9926    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  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
 16 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END

     RDKit          3D

 87 93  0  0  0  0  0  0  0  0999 V2000
   -4.2101    2.6459   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6838    1.4090   -1.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2841    0.7502   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4927   -0.0599   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7938    1.8410    0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -0.1590    0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0682   -0.2956   -0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1647   -1.1273    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -1.8401    1.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6489   -2.6630    2.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -1.7069    2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -2.4174    3.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5126   -2.2684    3.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3423   -1.4096    3.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5276   -1.2240    3.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9492   -0.7530    2.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7545   -0.8504    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -1.3065   -0.0586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0710   -0.6370    0.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301    0.4257    0.1289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9795    0.6820    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1360    0.5710   -0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    0.8274    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5503    0.6875   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8433    1.0451    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4701    1.6437   -1.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6985   -0.6877   -0.8169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157   -1.7099   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4631    1.1960    1.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5820    1.4462    2.5099 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117    1.7938    3.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8307    2.0289    4.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5901    1.9268    4.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593    1.6740    3.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705    1.3016    2.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0474    1.0516    2.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    1.1890    2.8457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0276    0.1999   -1.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -0.6120   -1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.7516   -3.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -1.9635   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377    0.0768   -1.3258 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5450   -0.8472   -1.4429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7040   -0.2798   -2.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3600    0.7124   -3.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605   -1.4185   -2.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6248    0.3887   -1.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7785    3.0953   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    3.2845   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    0.8515   -2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2603   -0.0608    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8911    0.3411   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2225   -1.1225   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    2.2611    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1272    2.6813   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6764    1.5416    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8187   -3.2021    2.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -3.0817    3.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8750   -2.7830    4.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -2.4064    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    1.3188    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6934    0.9728   -0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1390    0.3480    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836    2.1217    0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4973    1.8662   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    1.1914   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0306    2.5988   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597   -0.8617   -1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3517   -1.5122    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2143   -2.6856   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6404    2.2149    5.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4416    1.7591    4.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    1.0155    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -1.4665   -3.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    0.2123   -3.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982   -1.0700   -3.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.9401   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -2.7555   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -2.2164   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511    0.9984   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.7417   -2.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181    0.3427   -3.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    1.7236   -2.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    0.8656   -3.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -1.2650   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2722   -2.3855   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -1.5757   -3.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  3
  3  6  1  0
  6 17  2  0
 17 16  1  0
 16 14  1  0
 14 15  2  0
 14 13  1  0
 13 12  2  0
 12 11  1  0
 11  9  2  0
  9 10  1  0
  9  8  1  0
  8  7  2  0
  7 47  1  0
 47 44  1  0
 44 45  1  0
 44 46  1  0
 44 43  1  0
 43 18  1  0
 18 19  1  0
 19 20  1  0
 20 42  1  0
 42 39  1  0
 39 40  1  0
 39 41  1  0
 39 38  1  0
 38 22  1  0
 22 21  2  0
 21 36  1  0
 36 37  1  0
 36 35  2  0
 35 34  1  0
 34 33  2  0
 33 31  1  0
 31 32  2  0
 31 30  1  0
 30 29  1  0
 29 23  2  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 27 28  2  3
  7  6  1  0
 42 43  1  0
 23 22  1  0
 11 17  1  0
 18  8  1  0
 21 20  1  0
 29 35  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  5 56  1  0
  2 50  1  0
  1 48  1  0
  1 49  1  0
 13 59  1  0
 12 58  1  0
 10 57  1  0
 45 82  1  0
 45 83  1  0
 45 84  1  0
 46 85  1  0
 46 86  1  0
 46 87  1  0
 43 81  1  6
 18 60  1  6
 20 61  1  6
 42 80  1  6
 40 74  1  0
 40 75  1  0
 40 76  1  0
 41 77  1  0
 41 78  1  0
 41 79  1  0
 37 73  1  0
 34 72  1  0
 33 71  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
M  END


  Mrv1533004171503092D          

 47 53  0  0  0  0            999 V2000
    6.8301    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4432    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0563    2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8409    2.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8912    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1461    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2080    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7871    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5322    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    1.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    1.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0223    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3227    3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    2.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0842    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    3.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    2.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    0.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592    2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    3.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    3.9926    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  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
  6 26  1  0  0  0  0
 16 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 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
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0284037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(C=C)C1=C2OC(=O)C=CC2=C(O)C2=C1OC(C)(C)C1C2OC2C1C(C)(C)OC1=C2C(O)=C2C=CC(=O)OC2=C1C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O9/c1-11-35(3,4)25-29-17(13-15-19(39)43-29)27(41)21-31-23(37(7,8)46-33(21)25)24-32(45-31)22-28(42)18-14-16-20(40)44-30(18)26(36(5,6)12-2)34(22)47-38(24,9)10/h11-16,23-24,31-32,41-42H,1-2H2,3-10H3

> <INCHI_KEY>
DANYDCOFKKXSPK-UHFFFAOYSA-N

> <FORMULA>
C38H40O9

> <MOLECULAR_WEIGHT>
640.729

> <EXACT_MASS>
640.267232868

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
69.7683518512195

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
6.539014995666667

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.408820714087042

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.806760499174436

> <JCHEM_PKA_STRONGEST_BASIC>
-4.086233152871661

> <JCHEM_POLAR_SURFACE_AREA>
120.75000000000001

> <JCHEM_REFRACTIVITY>
177.8049000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      12.750   5.874   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.894   4.844   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.924   5.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.038   3.813   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.503   4.289   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.864   3.699   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.339   2.235   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.846   1.914   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.322   0.450   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.828   0.130   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.291  -0.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.785  -0.374   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.309   1.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.803   1.410   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.772   0.266   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.327   2.875   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.820   3.195   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.574   2.290   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.329   3.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.804   4.660   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.344   4.660   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.375   5.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.069   6.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.952   7.232   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.881   5.484   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.357   4.019   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.774   5.804   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.080   6.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.197   7.232   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.268   5.484   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.792   4.019   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.822   2.875   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.346   1.410   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.377   0.266   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.679   0.130   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.303   1.914   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.285   3.699   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.255   4.844   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.111   3.813   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.399   5.874   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.225   5.988   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.700   7.453   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7   26                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    7   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   26                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21   27                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25    6   16                                                  
CONECT   27   20   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   32   42                                                  
CONECT   32   31   19   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   41                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   35   42                                                  
CONECT   42   41   31   43                                                  
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀O₉

Average Mass

640.7290 Da

Monoisotopic Mass

640.26723 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)C1=C2OC(=O)C=CC2=C(O)C2=C1OC(C)(C)C1C2OC2C1C(C)(C)OC1=C2C(O)=C2C=CC(=O)OC2=C1C(C)(C)C=C

InChI Identifier

InChI=1S/C38H40O9/c1-11-35(3,4)25-29-17(13-15-19(39)43-29)27(41)21-31-23(37(7,8)46-33(21)25)24-32(45-31)22-28(42)18-14-16-20(40)44-30(18)26(36(5,6)12-2)34(22)47-38(24,9)10/h11-16,23-24,31-32,41-42H,1-2H2,3-10H3

InChI Key

DANYDCOFKKXSPK-UHFFFAOYSA-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
Citrus yuko	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear pyranocoumarins. These are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Pyranocoumarins

Direct Parent

Linear pyranocoumarins

Alternative Parents

Substituents

Linear pyranocoumarin
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Tetrahydrofuran
Lactone
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Organooxygen compound
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
logP	6.33	ALOGPS
logP	6.54	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	6.81	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	120.75 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	177.8 m³·mol⁻¹	ChemAxon
Polarizability	69.77 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

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

85091110

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione (NP0284037)

MOL for NP0284037 (13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione)

3D MOL for NP0284037 (13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione)

3D SDF for NP0284037 (13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione)

3D-SDF for NP0284037 (13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione)

PDB for NP0284037 (13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione)

3D PDB for NP0284037 (13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione)

SMILES for NP0284037 (13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione)

INCHI for NP0284037 (13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione)

Structure for NP0284037 (13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione)

3D Structure for NP0284037 (13,19-dihydroxy-3,3,29,29-tetramethyl-6,26-bis(2-methylbut-3-en-2-yl)-4,8,16,24,28-pentaoxaheptacyclo[15.12.0.0²,¹⁵.0⁵,¹⁴.0⁷,¹².0¹⁸,²⁷.0²⁰,²⁵]nonacosa-5(14),6,10,12,18(27),19,21,25-octaene-9,23-dione)