NP-MRD: Showing NP-Card for methyl (1r,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,26r)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate (NP0242803)

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Record Information

Version

2.0

Created at

2022-09-07 03:12:34 UTC

Updated at

2022-09-07 03:12:34 UTC

NP-MRD ID

NP0242803

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,26r)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate

Description

Methyl (1R,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2E)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]Heptacos-12-ene-4-carboxylate belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. methyl (1r,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,26r)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate is found in Melia azedarach. Based on a literature review very few articles have been published on methyl (1R,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2E)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]Heptacos-12-ene-4-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072205122D          

 45 52  0  0  1  0            999 V2000
    0.4318    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -1.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -1.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8796   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -0.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7907    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    0.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    0.4918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8792    0.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096    1.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    1.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -0.3332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6778   -0.8824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9291   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -1.6901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2263   -2.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   -1.5445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0362   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363   -1.7484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4666   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -0.0584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6832    0.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -0.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1058   -0.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720   -1.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941   -1.2505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4208   -2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -0.7924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2629   -0.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -1.9487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3944   -2.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -2.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.6580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6225   -2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -1.3995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 14  1  1  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  1  0  0  0
 30 38  1  0  0  0  0
 22 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  6  0  0  0
 24 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 43  1  1  0  0  0
 40 45  1  0  0  0  0
 11 45  1  0  0  0  0
M  END

     RDKit          3D

 89 96  0  0  0  0  0  0  0  0999 V2000
    7.5771    3.6976   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4688    2.7044   -0.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652    1.4192   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0623    0.9345   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674    0.4681   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925   -0.7581   -0.7721 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    0.8369   -0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.0758   -0.5422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3634    0.1065   -1.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036   -0.9326   -2.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854   -1.2833   -0.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.1556   -3.4206   -1.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5746   -4.5718    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -3.5314   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230   -3.2191   -2.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -4.4065   -0.5354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1343   -4.9713   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8648   -1.4408   -0.7367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7811   -0.5318   -0.0157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9681   -1.3498    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    0.2107    1.1690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6350    1.5409    1.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    1.8822   -0.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2244    2.8894   -0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758    2.5977   -0.1285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9584    2.1042   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7692    0.6000   -1.1963 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.5004    1.8313   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5362    3.1048    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3966    3.3816    1.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4225    2.2407    0.9385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8657    1.8893    2.1438 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8762    1.0757    2.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.0865    1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -0.1809    0.7120 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8995   -1.2254    1.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -0.2536    0.2512 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4649    3.3716   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6293   -0.6029   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -2.9020   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -2.8699    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868   -5.1561    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365   -5.0606    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -4.6931    2.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956   -5.9842   -1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269   -5.1856   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -4.3735   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -1.3801   -1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083   -1.7161   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3499   -0.8530    2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 19  1  0
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 10 57  1  0
  9 54  1  0
  9 55  1  0
  8 53  1  6
  4 50  1  0
  4 51  1  0
  4 52  1  0
  2 49  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 44 86  1  0
 44 87  1  0
 44 88  1  0
 42 84  1  0
 42 85  1  0
 40 83  1  1
 24 70  1  1
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  6
 29 75  1  0
 29 76  1  0
 30 77  1  6
 32 78  1  1
 34 79  1  0
 35 80  1  0
 37 81  1  0
 39 82  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 21 66  1  6
 45 89  1  6
M  END


  Mrv1652309072205122D          

 45 52  0  0  1  0            999 V2000
    0.4318    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2640    0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5194   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1351    0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872   -0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -1.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -1.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118   -1.1088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8796   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -0.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7907    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    0.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0584    0.4918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8792    0.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3611    1.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    1.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0096    1.5581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6105    1.8488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    2.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -0.3332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6778   -0.8824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9291   -0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100   -1.6901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2263   -2.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   -1.5445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0362   -2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363   -1.7484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4666   -0.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8745   -0.0584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6832    0.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3150   -0.4258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1058   -0.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737   -0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0720   -1.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941   -1.2505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4208   -2.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -0.7924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2629   -0.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265   -1.9487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3944   -2.7039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5736   -2.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.6580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6225   -2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1109   -1.3995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 14 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 14  1  1  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 32 36  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  1  0  0  0
 30 38  1  0  0  0  0
 22 38  1  0  0  0  0
 26 38  1  0  0  0  0
 38 39  1  6  0  0  0
 24 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  1  0  0  0
 45 43  1  1  0  0  0
 40 45  1  0  0  0  0
 11 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0242803

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@@]1(OC)OC[C@@]23CC[C@@H](OC(=O)C(\C)=C\C)[C@@]4(C)CO[C@@H]([C@H]5O[C@]6(C)[C@H]7C[C@H](O[C@@H]8OC=C[C@]78O)[C@]6(O)[C@@]5(C)[C@H]12)[C@H]34

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O12/c1-8-16(2)23(34)43-18-9-10-30-15-42-32(39-7,25(35)38-6)24(30)28(4)22(20-21(30)27(18,3)14-41-20)45-29(5)17-13-19(33(28,29)37)44-26-31(17,36)11-12-40-26/h8,11-12,17-22,24,26,36-37H,9-10,13-15H2,1-7H3/b16-8+/t17-,18-,19+,20-,21+,22-,24+,26+,27-,28-,29-,30-,31+,32+,33+/m1/s1

> <INCHI_KEY>
RTLVRBRPDYVKFF-GJNMNCSRSA-N

> <FORMULA>
C33H44O12

> <MOLECULAR_WEIGHT>
632.703

> <EXACT_MASS>
632.283276857

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.19317429297757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2E)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1^{8,15}.0^{1,5}.0^{6,18}.0^{7,16}.0^{10,14}.0^{22,26}]heptacos-12-ene-4-carboxylate

> <JCHEM_LOGP>
2.0358586256666644

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.656293071453469

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.03973783274733

> <JCHEM_PKA_STRONGEST_BASIC>
-3.580376032204804

> <JCHEM_POLAR_SURFACE_AREA>
148.44

> <JCHEM_REFRACTIVITY>
153.88040000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2E)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1^{8,15}.0^{1,5}.0^{6,18}.0^{7,16}.0^{10,14}.0^{22,26}]heptacos-12-ene-4-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       0.806   1.971   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.493   0.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.970  -0.019   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.119   1.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.283  -1.527   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.745  -2.010   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.134  -2.552   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.329  -2.070   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.642  -0.562   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.670  -0.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.254  -1.105   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.343   0.137   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.242   1.387   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.709   0.918   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.241   0.764   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.141   2.014   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.022   2.426   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.485   2.908   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.873   3.451   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.186   4.959   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.716  -0.622   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.865  -1.647   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.334  -0.180   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.552  -3.155   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.889  -3.919   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.029  -2.883   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.401  -4.377   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.521  -3.264   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.204  -1.509   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.099  -0.109   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.609   0.196   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.788  -0.795   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.264  -0.356   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.138  -1.624   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.201  -2.847   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.749  -2.334   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.986  -3.856   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.396  -1.479   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.957  -0.003   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.090  -3.638   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.470  -5.047   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.937  -4.893   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.478  -3.095   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.162  -3.895   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.940  -2.612   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21   45                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17   21                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   14   11   22                                                  
CONECT   22   21   23   24   38                                             
CONECT   23   22                                                            
CONECT   24   22   25   40                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28   38                                             
CONECT   27   26                                                            
CONECT   28   26   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32   28   37                                             
CONECT   37   36                                                            
CONECT   38   30   22   26   39                                             
CONECT   39   38                                                            
CONECT   40   24   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42    8   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   40   11                                                  
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,4S,5R,6S,7R,8S,10S,14S,15S,16R,18S,19R,22R,23R,26R)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2E)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1,.0,.0,.0,.0,.0,]heptacos-12-ene-4-carboxylic acid	Generator

Chemical Formula

C₃₃H₄₄O₁₂

Average Mass

632.7030 Da

Monoisotopic Mass

632.28328 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@@]1(OC)OC[C@@]23CC[C@@H](OC(=O)C(\C)=C\C)[C@@]4(C)CO[C@@H]([C@H]5O[C@]6(C)[C@H]7C[C@H](O[C@@H]8OC=C[C@]78O)[C@]6(O)[C@@]5(C)[C@H]12)[C@H]34

InChI Identifier

InChI=1S/C33H44O12/c1-8-16(2)23(34)43-18-9-10-30-15-42-32(39-7,25(35)38-6)24(30)28(4)22(20-21(30)27(18,3)14-41-20)45-29(5)17-13-19(33(28,29)37)44-26-31(17,36)11-12-40-26/h8,11-12,17-22,24,26,36-37H,9-10,13-15H2,1-7H3/b16-8+/t17-,18-,19+,20-,21+,22-,24+,26+,27-,28-,29-,30-,31+,32+,33+/m1/s1

InChI Key

RTLVRBRPDYVKFF-GJNMNCSRSA-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
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthofurans. Naphthofurans are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthofurans

Sub Class

Not Available

Direct Parent

Naphthofurans

Alternative Parents

Substituents

Naphthofuran
Furopyran
Ketal
Fatty acid ester
Oxepane
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Pyran
Furan
Tetrahydrofuran
Tertiary alcohol
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Dihydrofuran
Cyclic alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Ether
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organooxygen compound
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

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

8707481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10532089

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0242803 (methyl (1r,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,26r)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

3D MOL for NP0242803 (methyl (1r,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,26r)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

3D SDF for NP0242803 (methyl (1r,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,26r)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

3D-SDF for NP0242803 (methyl (1r,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,26r)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

PDB for NP0242803 (methyl (1r,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,26r)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

3D PDB for NP0242803 (methyl (1r,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,26r)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

SMILES for NP0242803 (methyl (1r,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,26r)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)

INCHI for NP0242803 (methyl (1r,4s,5r,6s,7r,8s,10s,14s,15s,16r,18s,19r,22r,23r,26r)-7,14-dihydroxy-4-methoxy-6,16,22-trimethyl-23-{[(2e)-2-methylbut-2-enoyl]oxy}-3,9,11,17,20-pentaoxaoctacyclo[17.6.1.1⁸,¹⁵.0¹,⁵.0⁶,¹⁸.0⁷,¹⁶.0¹⁰,¹⁴.0²²,²⁶]heptacos-12-ene-4-carboxylate)