NP-MRD: Showing NP-Card for methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate (NP0286158)

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Record Information

Version

2.0

Created at

2022-09-09 14:36:53 UTC

Updated at

2022-09-09 14:36:54 UTC

NP-MRD ID

NP0286158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate

Description

Methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]Pentatetracontan-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-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate is found in Spirastrella coccinea. Methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]Pentatetracontan-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


  Mrv1533004231517442D          

 71 77  0  0  0  0            999 V2000
   -0.0335    0.0167    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
    8.5180   -1.6330    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
    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
    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
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    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
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    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
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    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
    8.0410   -2.9926    0.0000 O   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
  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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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  2  0  0  0  0
 36 38  1  0  0  0  0
 38 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
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 41 57  1  0  0  0  0
 57 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
 41 61  1  0  0  0  0
 61 62  1  0  0  0  0
 58 63  1  0  0  0  0
  3 63  1  0  0  0  0
 58 64  1  0  0  0  0
  5 64  1  0  0  0  0
 34 65  1  0  0  0  0
 30 65  1  0  0  0  0
 21 66  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 14 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END

     RDKit          3D

157163  0  0  0  0  0  0  0  0999 V2000
   11.1478   -0.8991    2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7241    0.4076    2.1752 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4529    1.1500    1.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4977    0.6056    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0771    2.5139    0.8837 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0674    3.0370    0.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246    2.5576    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7125    1.7737   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9941    0.7758   -1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081    0.0057   -0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    0.3348    0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1527    0.9916   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9745    0.1092    0.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2380   -1.2220    0.2390 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699   -1.8349   -0.8651 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2387   -0.6840   -1.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8293    0.3349   -0.7207 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8393    1.6017   -1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495    2.6210   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4796    3.2728   -2.0763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620    2.9323    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    4.3390    0.4622 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9819    5.3727   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3669    6.7375    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    6.7991   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050    5.6192    0.3620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1926    4.4689   -0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2517    5.5669   -0.0349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8659    6.7491    0.3310 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1492   -3.2260   -0.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1812   -4.5647   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2256   -1.9316    0.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3367   -0.6161    0.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397   -2.2597   -0.0059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9583   -1.0969    0.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228   -3.2999    0.9235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3240   -3.8771    1.6009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3399   -4.3416    0.3216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4159   -4.4572   -1.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   -4.2823    0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1502   -4.5007   -1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5940   -4.1020   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -2.6140   -1.6002 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5306   -2.4497   -0.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1827    0.6688    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2072    1.6406    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6469    2.5362   -0.5653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8934    3.9843   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231517442D          

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  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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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  2  0  0  0  0
 36 38  1  0  0  0  0
 38 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
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 48 47  1  4  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 41 57  1  0  0  0  0
 57 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
 41 61  1  0  0  0  0
 61 62  1  0  0  0  0
 58 63  1  0  0  0  0
  3 63  1  0  0  0  0
 58 64  1  0  0  0  0
  5 64  1  0  0  0  0
 34 65  1  0  0  0  0
 30 65  1  0  0  0  0
 21 66  1  0  0  0  0
 16 66  1  0  0  0  0
 16 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 14 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0286158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC2CCC(C)C(O)C(O)C3OC4(CCC(C)C(CC(O)CC(O)C(O)C5CCCC(CC(=O)OC6CC7(OC6CC=CCC=CCC(O)C(=O)OC)OC(CCC7C)(C1)O2)O5)O4)CCC3OC

> <INCHI_IDENTIFIER>
InChI=1S/C53H86O18/c1-31-19-22-51-24-21-42(63-5)49(70-51)48(60)46(58)32(2)17-18-36-27-37(62-4)29-52(67-36)23-20-33(3)53(71-52)30-44(40(69-53)15-11-9-7-8-10-14-38(55)50(61)64-6)66-45(57)28-35-13-12-16-41(65-35)47(59)39(56)25-34(54)26-43(31)68-51/h8-11,31-44,46-49,54-56,58-60H,7,12-30H2,1-6H3

> <INCHI_KEY>
QYIIDFSIPVFWGM-UHFFFAOYSA-N

> <FORMULA>
C53H86O18

> <MOLECULAR_WEIGHT>
1011.253

> <EXACT_MASS>
1010.581415929

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
157

> <JCHEM_AVERAGE_POLARIZABILITY>
109.53334664021953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
4.424609993666669

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.964120708036258

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.42032721149166

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7602575627299446

> <JCHEM_POLAR_SURFACE_AREA>
247.8199999999999

> <JCHEM_REFRACTIVITY>
258.36150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -0.062   0.031   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      15.900  -3.048   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.348  -3.558   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.569  -5.095   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.020  -5.611   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.419  -6.154   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.826  -7.633   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.310  -9.094   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.718  -9.717   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      14.569 -10.473   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.526 -11.632   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.497 -12.827   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.173 -12.418   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.862 -13.796   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.717 -13.036   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.689 -14.602   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.353 -15.386   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.011 -14.594   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.929 -13.012   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.674 -11.962   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.510 -10.845   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.417 -11.930   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.401  -9.672   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.247  -8.548   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.477  -7.010   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.088  -6.168   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.992  -7.329   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.686  -8.707   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.945 -10.057   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.595 -10.091   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.394  -8.774   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.933  -8.808   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.674 -10.158   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.214 -10.192   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.954 -11.542   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.494 -11.576   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -8.293 -10.260   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.234 -12.926   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -7.435 -14.243   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -9.774 -12.960   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -10.515 -14.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       3.343  -5.235   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       3.318  -3.709   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       1.680  -2.938   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.435  -3.929   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.662  -5.430   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.590  -6.327   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       2.128  -3.502   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       4.651  -2.757   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       9.329 -12.291   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      15.010  -5.586   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      12.905  -4.829   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.265  -4.738   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      14.495  -2.763   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      15.871  -2.072   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      15.960  -0.535   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   63                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   64                                                  
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   69                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   66   67                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   66                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   65                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   65                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   57   61                                             
CONECT   42   41   43                                                       
CONECT   43   42   39   44                                                  
CONECT   44   43   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   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   41   58                                                       
CONECT   58   57   59   63   64                                             
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   41   62                                                  
CONECT   62   61                                                            
CONECT   63   58    3                                                       
CONECT   64   58    5                                                       
CONECT   65   34   30                                                       
CONECT   66   21   16                                                       
CONECT   67   16   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   14   70                                                  
CONECT   70   69   71                                                       
CONECT   71   70                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  154    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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,]pentatetracontan-3-yl}nona-4,7-dienoic acid	Generator
Methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoic acid	Generator

Chemical Formula

C₅₃H₈₆O₁₈

Average Mass

1011.2530 Da

Monoisotopic Mass

1010.58142 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC2CCC(C)C(O)C(O)C3OC4(CCC(C)C(CC(O)CC(O)C(O)C5CCCC(CC(=O)OC6CC7(OC6CC=CCC=CCC(O)C(=O)OC)OC(CCC7C)(C1)O2)O5)O4)CCC3OC

InChI Identifier

InChI=1S/C53H86O18/c1-31-19-22-51-24-21-42(63-5)49(70-51)48(60)46(58)32(2)17-18-36-27-37(62-4)29-52(67-36)23-20-33(3)53(71-52)30-44(40(69-53)15-11-9-7-8-10-14-38(55)50(61)64-6)66-45(57)28-35-13-12-16-41(65-35)47(59)39(56)25-34(54)26-43(31)68-51/h8-11,31-44,46-49,54-56,58-60H,7,12-30H2,1-6H3

InChI Key

QYIIDFSIPVFWGM-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
Monosaccharide
Oxane
Methyl ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Polyol
Carboxylic acid derivative
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.44	ALOGPS
logP	4.42	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.42	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	247.82 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	258.36 m³·mol⁻¹	ChemAxon
Polarizability	109.53 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

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

74218259

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate (NP0286158)

MOL for NP0286158 (methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate)

3D MOL for NP0286158 (methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate)

3D SDF for NP0286158 (methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate)

3D-SDF for NP0286158 (methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate)

PDB for NP0286158 (methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate)

3D PDB for NP0286158 (methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate)

SMILES for NP0286158 (methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate)

INCHI for NP0286158 (methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate)

Structure for NP0286158 (methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate)

3D Structure for NP0286158 (methyl 2-hydroxy-9-{13,14,16,27,28-pentahydroxy-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]pentatetracontan-3-yl}nona-4,7-dienoate)