NP-MRD: Showing NP-Card for methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate (NP0239549)

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Record Information

Version

2.0

Created at

2022-09-06 23:10:32 UTC

Updated at

2022-09-06 23:10:33 UTC

NP-MRD ID

NP0239549

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate

Description

Methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]Hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof. Based on a literature review very few articles have been published on methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]Hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201102D          

 48 54  0  0  0  0            999 V2000
   -2.7266    6.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    6.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    7.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    6.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    7.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    6.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    7.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    6.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    6.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    5.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    5.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    4.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    4.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    0.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -0.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    2.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    3.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    3.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    3.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 35  1  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  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  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
 36 46  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

     RDKit          3D

 81 87  0  0  0  0  0  0  0  0999 V2000
   -6.8168    1.2258   -2.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039    0.3782   -2.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    0.6379   -1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    2.1369   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371    0.2220   -2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0144   -0.1295   -0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -0.9140   -0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193   -1.4475    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -2.3039    1.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7501   -2.6984    2.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6311   -2.2841    3.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -1.4375    2.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0040   -1.0366    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -0.2026    0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    0.4108    1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8684   -0.0200    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -1.1566   -0.1682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937   -1.5221   -0.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980   -2.6899   -1.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -0.8840   -0.1878 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6806   -1.7458    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8244   -0.7163    0.9137 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5903   -0.7401   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840   -0.5672   -1.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -0.5907   -2.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -0.4065   -3.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -0.7726   -2.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426   -0.9440   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786   -1.1181   -1.8708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394   -0.9257   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7787   -1.0920    0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0352   -1.2512    0.6689 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -1.0972    2.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667   -1.2683    3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -0.3805   -1.3541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    0.5680    1.0645 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1055    0.9036    2.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.4418    2.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553    1.1134    4.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1034    2.3554    2.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6694    2.4695    0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    3.3613   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7200    4.4491   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299    1.7029    0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    2.0655   -0.7711 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6516    0.2486    0.7176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6423    0.6930    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546    1.7124    1.7682 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8882    2.1098   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7375   -0.5145   -3.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9364    2.6718   -2.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5227    2.3718   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2949   -0.8712   -2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    0.7779   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4968    0.4546   -3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8666   -1.0653   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9043   -2.6450    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4680   -3.3706    3.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4751   -2.6350    4.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614   -1.1060    3.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3769   -2.8945   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -2.6097    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3197   -0.9962    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1305    0.1708   -4.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2862   -1.3884   -4.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6578    0.1893   -3.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484   -0.7926   -3.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6215   -1.2530   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2491   -2.3427    3.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -0.6638    4.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3225   -1.1261    2.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115   -0.0084    3.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284    1.6626    2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    2.9490    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    4.1443   -1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4328    5.0689   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    5.1404    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 33  1  0
 33 31  1  0
 31 32  2  0
 31 30  1  0
 30 28  2  0
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  6  3  1  0
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  2  1  2  3
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 26 70  1  0
 22 67  1  1
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 15 63  1  0
  7 58  1  0
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 11 61  1  0
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  4 52  1  0
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  5 56  1  0
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  2 51  1  0
  1 49  1  0
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 19 64  1  0
 37 76  1  0
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 40 78  1  0
 43 79  1  0
 43 80  1  0
 43 81  1  0
M  END


  Mrv1652309072201102D          

 48 54  0  0  0  0            999 V2000
   -2.7266    6.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655    6.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4375    5.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935    7.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410    6.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    7.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6138    6.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    7.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    6.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0699    6.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699    5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6418    5.9752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    5.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2107    4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0148    4.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    4.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001    3.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3244    1.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814    2.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    2.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447    1.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656    0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5444    0.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441    0.2897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4075   -0.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287   -0.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    3.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    2.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -0.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144    1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527    2.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2265    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    3.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260    3.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293    3.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6 14  2  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 35  1  0  0  0  0
 20 35  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  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  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  2  0  0  0  0
 36 46  1  0  0  0  0
 20 46  1  0  0  0  0
 46 47  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0239549

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(O)C=C(C)C2=C1C1CC3(O2)N(C(=O)C(=CC2=C(NC4=CC=CC=C24)C(C)(C)C=C)N=C3O)C11CC(=O)C=C(OC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H33N3O9/c1-7-34(3,4)29-20(19-10-8-9-11-22(19)37-29)14-23-31(43)39-35(15-18(40)13-25(46-5)30(35)42)21-16-36(39,33(45)38-23)48-28-17(2)12-24(41)27(26(21)28)32(44)47-6/h7-14,21,37,41H,1,15-16H2,2-6H3,(H,38,45)

> <INCHI_KEY>
QZPKRXOBZYTEBJ-UHFFFAOYSA-N

> <FORMULA>
C36H33N3O9

> <MOLECULAR_WEIGHT>
651.672

> <EXACT_MASS>
651.221679655

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
66.74025379233433

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0^{1,11}.0^{3,8}]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate

> <JCHEM_LOGP>
5.879501524666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.098729269149207

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.991895825147493

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26556898341971824

> <JCHEM_POLAR_SURFACE_AREA>
167.82

> <JCHEM_REFRACTIVITY>
176.4558

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0^{1,11}.0^{3,8}]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.090  13.045   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.275  11.738   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.736  11.791   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.683  10.251   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.788  13.330   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.197  11.843   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -0.334  13.119   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.146  12.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.453  13.508   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.812  12.783   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.864  11.244   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.557  10.429   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.198  11.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.250  10.628   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.675   9.148   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.393   8.040   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.894   8.426   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.002   7.358   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.483   7.779   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.613   5.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.619   4.465   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.472   3.138   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.111   3.048   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.005   4.302   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.538   4.154   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.433   5.408   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.177   2.753   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.283   1.499   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.921   0.098   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.750   1.647   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.855   0.393   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.322   0.541   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.494  -1.008   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.027  -1.156   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.262   5.749   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.956   3.751   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.050   2.213   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.234   1.363   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.140  -0.174   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.613   2.050   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.707   3.588   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.085   4.275   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.369   3.424   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.423   4.438   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.517   5.975   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       1.015   5.407   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -0.049   6.552   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.548   6.201   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   14                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    6   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   47                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   35   46                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   36                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   35                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   24   20                                                       
CONECT   36   22   37   44   46                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   36   45                                                  
CONECT   45   44                                                            
CONECT   46   36   20   47                                                  
CONECT   47   46   16   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0,.0,]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylic acid	Generator

Chemical Formula

C₃₆H₃₃N₃O₉

Average Mass

651.6720 Da

Monoisotopic Mass

651.22168 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(O)C=C(C)C2=C1C1CC3(O2)N(C(=O)C(=CC2=C(NC4=CC=CC=C24)C(C)(C)C=C)N=C3O)C11CC(=O)C=C(OC)C1=O

InChI Identifier

InChI=1S/C36H33N3O9/c1-7-34(3,4)29-20(19-10-8-9-11-22(19)37-29)14-23-31(43)39-35(15-18(40)13-25(46-5)30(35)42)21-16-36(39,33(45)38-23)48-28-17(2)12-24(41)27(26(21)28)32(44)47-6/h7-14,21,37,41H,1,15-16H2,2-6H3,(H,38,45)

InChI Key

QZPKRXOBZYTEBJ-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as salicylic acid and derivatives. Salicylic acid and derivatives are compounds containing a 2-hydroxybenzoic acid moiety or a derivative thereof.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Salicylic acid and derivatives

Alternative Parents

Substituents

1-benzopyran
Salicylic acid or derivatives
Benzopyran
Chromane
Alpha-amino acid or derivatives
Indole or derivatives
Indole
2,5-dioxopiperazine
Dioxopiperazine
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
N-alkylpiperazine
Meta-oxazepine
Substituted pyrrole
Piperazine
1,4-diazinane
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Methyl ester
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Cyclic ketone
Secondary carboxylic acid amide
Lactam
Ketone
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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

162814880

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate (NP0239549)

MOL for NP0239549 (methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate)

3D MOL for NP0239549 (methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate)

3D SDF for NP0239549 (methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate)

3D-SDF for NP0239549 (methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate)

PDB for NP0239549 (methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate)

3D PDB for NP0239549 (methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate)

SMILES for NP0239549 (methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate)

INCHI for NP0239549 (methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate)

Structure for NP0239549 (methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate)

3D Structure for NP0239549 (methyl 6',15'-dihydroxy-3-methoxy-4'-methyl-13'-{[2-(2-methylbut-3-en-2-yl)-1h-indol-3-yl]methylidene}-2,5,12'-trioxo-2'-oxa-11',14'-diazaspiro[cyclohexane-1,10'-tetracyclo[7.6.1.0¹,¹¹.0³,⁸]hexadecane]-3,3'(8'),4',6',14'-pentaene-7'-carboxylate)