NP-MRD: Showing NP-Card for methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate (NP0167774)

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Record Information

Version

2.0

Created at

2022-09-03 03:26:26 UTC

Updated at

2022-09-03 03:26:27 UTC

NP-MRD ID

NP0167774

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate

Description

Methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]Pentatetracont-20-en-3-yl}nona-4,7-dienoate belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate is found in Spirastrella coccinea. Methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]Pentatetracont-20-en-3-yl}nona-4,7-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520212D          

 70 76  0  0  0  0            999 V2000
   -0.4342   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621   -0.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -1.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -0.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8710    0.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362    0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933   -0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8579    0.7765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8518    0.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043   -1.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8082   -2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9133   -2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417   -2.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651   -1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -1.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5502   -0.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0410   -2.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7960   -3.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4782   -4.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2018   -4.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9563   -5.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8049   -5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2459   -6.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7660   -6.8717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5210   -6.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -6.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261   -7.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106   -8.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -7.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -6.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752   -6.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -6.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3576   -5.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -4.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -3.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5316   -3.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030   -4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062   -5.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3186   -5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466   -4.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -4.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682   -5.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1898   -6.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -6.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4426   -5.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113   -6.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -7.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361   -6.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6329   -7.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -2.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -2.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -3.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913   -1.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9979   -6.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4120   -2.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1893   -3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180   -1.6330    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 42 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 42 62  1  0  0  0  0
 62 63  1  0  0  0  0
 59 64  1  0  0  0  0
  3 64  1  0  0  0  0
 59 65  1  0  0  0  0
  5 65  1  0  0  0  0
 35 66  1  0  0  0  0
 31 66  1  0  0  0  0
 23 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  2  0  0  0  0
 16 70  1  0  0  0  0
M  END

     RDKit          3D

154160  0  0  0  0  0  0  0  0999 V2000
   12.0250    3.7569    1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5174    2.5478    1.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6523    1.7798    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5165    2.2100    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1443    0.4727   -0.3601 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4384    0.2880    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3140   -0.6606    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9829   -0.7202   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4998    0.0190   -1.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896   -0.1891   -1.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4813   -1.2983   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117   -1.2240   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278    0.0205   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093   -0.2390   -0.6333 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6847   -1.2411    0.1651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207   -0.9687    0.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1803    0.5177    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    1.0085   -0.4061 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9588    1.5976   -1.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    2.8504   -1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    3.0499   -2.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    4.0005   -0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822    4.7635   -0.4679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9267    6.2230   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    7.0409   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068    6.1504   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    5.2540   -1.2147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7665    4.6852   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434    4.5247   -0.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3397    5.7129    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7176    3.5012   -0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587    3.3719    0.4185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5908    2.2254    1.1704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1523    3.5274   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8990    2.2421   -0.2661 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2778    1.1625    0.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2037    0.1306    0.5779 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2462    0.0907   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0264    0.6657   -1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1511    1.8611   -1.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7520    2.9916   -2.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8888    0.4728    1.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5833   -0.6610    2.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8412   -1.9636    2.2712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4505   -2.6130    1.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9703   -3.8535    1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4394   -1.5630    1.8742 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4919   -1.0548    0.5821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4122   -2.6163    2.0929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9521   -3.5430    3.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9468   -3.3006    0.8393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9278   -4.0637    0.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6814   -4.0561    1.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4201   -4.5631    2.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -3.2667    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -3.6536   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -3.6127   -1.1587 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2028   -5.0319   -1.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -4.9608   -2.0359 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0529   -5.8612   -1.5005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -6.7253   -2.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -3.5348   -1.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4017   -2.8943   -0.6005 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3928   -3.5526    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -2.9544    1.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988   -1.5433    1.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6235   -0.7359    2.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1062   -3.0196   -0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852   -1.5460   -0.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    4.2817   -1.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6204    3.6183    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8447    4.4978    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004161520212D          

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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 45  1  4  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 49 48  1  4  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 42 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 42 62  1  0  0  0  0
 62 63  1  0  0  0  0
 59 64  1  0  0  0  0
  3 64  1  0  0  0  0
 59 65  1  0  0  0  0
  5 65  1  0  0  0  0
 35 66  1  0  0  0  0
 31 66  1  0  0  0  0
 23 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  2  0  0  0  0
 16 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0167774

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC2CCC(C)C(O)C(O)C3OC4(CCC3OC)OC(CC(O)CC(O)CC3CCCC(CC(=O)OC5CC6(OC5CC=CCC=CCC(O)C(=O)OC)OC(CCC6C)(C1)O2)O3)C(C)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C53H84O17/c1-32-19-22-51-24-21-43(62-5)49(69-51)48(59)47(58)33(2)17-18-39-28-40(61-4)30-52(66-39)23-20-34(3)53(70-52)31-45(42(68-53)16-11-9-7-8-10-15-41(56)50(60)63-6)65-46(57)29-38-14-12-13-37(64-38)26-35(54)25-36(55)27-44(32)67-51/h8-11,19,22,32-45,47-49,54-56,58-59H,7,12-18,20-21,23-31H2,1-6H3

> <INCHI_KEY>
OFDOHIDBHAVBRZ-UHFFFAOYSA-N

> <FORMULA>
C53H84O17

> <MOLECULAR_WEIGHT>
993.238

> <EXACT_MASS>
992.570851245

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
154

> <JCHEM_AVERAGE_POLARIZABILITY>
107.72618425606268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
5.137591944000001

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.191426906470415

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.50564456073155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7578379531352786

> <JCHEM_POLAR_SURFACE_AREA>
227.58999999999995

> <JCHEM_REFRACTIVITY>
258.1166

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.811  -2.529   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.303  -1.465   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.781  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.815  -0.855   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.402  -1.181   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.713  -0.328   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.226   0.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.841   0.260   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.964   1.796   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.441  -0.009   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.935   1.450   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      11.881  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.790   0.473   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.075  -1.943   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.596  -3.380   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.575  -3.967   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.905  -4.829   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.265  -4.738   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.495  -2.763   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.871  -2.072   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      15.960  -0.535   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.010  -5.586   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.419  -6.154   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.826  -7.633   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.310  -9.094   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      16.718  -9.717   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.569 -10.473   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.526 -11.632   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.497 -12.827   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      12.173 -12.418   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.717 -13.036   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.689 -14.602   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.353 -15.386   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.011 -14.594   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.929 -13.012   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.674 -11.962   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.510 -10.845   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.417 -11.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.401  -9.672   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.247  -8.548   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.477  -7.010   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.088  -6.168   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.992  -7.329   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.686  -8.707   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.945 -10.057   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.595 -10.091   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.394  -8.774   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.933  -8.808   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.674 -10.158   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.214 -10.192   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.954 -11.542   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.494 -11.576   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.293 -10.260   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -8.234 -12.926   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.435 -14.243   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -9.774 -12.960   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -10.515 -14.310   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.343  -5.235   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       3.318  -3.709   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.680  -2.938   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.435  -3.929   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.662  -5.430   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.590  -6.327   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.128  -3.502   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.651  -2.757   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.329 -12.291   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      17.569  -5.095   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      19.020  -5.611   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      17.348  -3.558   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      15.900  -3.048   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   64                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   65                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22   70                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   16   23                                                       
CONECT   23   22   24   67                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   66                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   66                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   58   62                                             
CONECT   43   42   44                                                       
CONECT   44   43   40   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56                                                            
CONECT   58   42   59                                                       
CONECT   59   58   60   64   65                                             
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   42   63                                                  
CONECT   63   62                                                            
CONECT   64   59    3                                                       
CONECT   65   59    5                                                       
CONECT   66   35   31                                                       
CONECT   67   23   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   16                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  152    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1,.1,.1,.1,.1,]pentatetracont-20-en-3-yl}nona-4,7-dienoic acid	Generator
Methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoic acid	Generator

Chemical Formula

C₅₃H₈₄O₁₇

Average Mass

993.2380 Da

Monoisotopic Mass

992.57085 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC2CCC(C)C(O)C(O)C3OC4(CCC3OC)OC(CC(O)CC(O)CC3CCCC(CC(=O)OC5CC6(OC5CC=CCC=CCC(O)C(=O)OC)OC(CCC6C)(C1)O2)O3)C(C)C=C4

InChI Identifier

InChI=1S/C53H84O17/c1-32-19-22-51-24-21-43(62-5)49(69-51)48(59)47(58)33(2)17-18-39-28-40(61-4)30-52(66-39)23-20-34(3)53(70-52)31-45(42(68-53)16-11-9-7-8-10-15-41(56)50(60)63-6)65-46(57)29-38-14-12-13-37(64-38)26-35(54)25-36(55)27-44(32)67-51/h8-11,19,22,32-45,47-49,54-56,58-59H,7,12-18,20-21,23-31H2,1-6H3

InChI Key

OFDOHIDBHAVBRZ-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
Spirastrella coccinea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Fatty alcohol
Ketal
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Pyran
Oxane
Monosaccharide
Methyl ester
Tetrahydrofuran
Carboxylic acid ester
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxide
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxygen compound
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
logP	3.32	ALOGPS
logP	5.14	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	227.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	258.12 m³·mol⁻¹	ChemAxon
Polarizability	107.73 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

74218337

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate (NP0167774)

MOL for NP0167774 (methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate)

3D MOL for NP0167774 (methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate)

3D SDF for NP0167774 (methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate)

3D-SDF for NP0167774 (methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate)

PDB for NP0167774 (methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate)

3D PDB for NP0167774 (methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate)

SMILES for NP0167774 (methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate)

INCHI for NP0167774 (methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate)

Structure for NP0167774 (methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate)

3D Structure for NP0167774 (methyl 2-hydroxy-9-{14,16,27,28-tetrahydroxy-25,34-dimethoxy-19,29,39-trimethyl-6-oxo-2,5,40,41,42,43,44-heptaoxaheptacyclo[34.3.1.1¹,⁴.1⁸,¹².1¹⁸,²².1²²,²⁶.1³²,³⁶]pentatetracont-20-en-3-yl}nona-4,7-dienoate)