NP-MRD: Showing NP-Card for 1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate (NP0216333)

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Record Information

Version

2.0

Created at

2022-09-05 16:15:10 UTC

Updated at

2022-09-05 16:15:11 UTC

NP-MRD ID

NP0216333

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate

Description

1,10,21-Tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]Docosan-9-yl propanoate belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. 1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate is found in Chukrasia tabularis. 1,10,21-Tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]Docosan-9-yl propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241502412D          

 56 63  0  0  0  0            999 V2000
    1.0170   -3.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2036   -3.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0837   -2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8971   -2.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.9266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -0.5186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.7087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5082   -1.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1394   -2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585    0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262    1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7676   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316   -1.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0620   -0.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -1.8972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9626   -2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -3.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1507   -3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -2.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2586    1.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647    1.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4018    1.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517    2.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550    2.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    3.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    3.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330    4.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    3.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678    2.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684    2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355    1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0793    1.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    1.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -0.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.2357    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  2  0  0  0  0
  3  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  7 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
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 28 32  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 14 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
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 35 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 12 50  1  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
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 45 56  1  0  0  0  0
 50 56  1  0  0  0  0
M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
    6.2819   -3.8616    0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -3.0482   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3241   -2.4319    0.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -2.6051    1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735   -1.6309   -0.1564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -1.0552    0.6691 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9319   -1.7250    0.5415 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0787   -2.5114   -0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -3.8589   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -4.5780   -2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -4.5592    0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2435   -0.8539    0.3348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1471   -0.5110   -1.0544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997   -1.4986    0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6877   -2.5383    1.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380   -3.2493    1.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -3.8719    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401   -4.8768    0.1185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -3.3443   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1137   -1.9162   -0.9595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2115   -0.9818   -1.3399 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0943   -1.4152   -2.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9327   -0.8885    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518   -0.4524    0.7605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1001   -0.4408    2.0346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    0.8614    0.0494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3936    1.7163    0.6788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6188    3.0279    0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6662    3.7614    1.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9369    3.5515   -0.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    1.4047    0.1766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1261    2.5273    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    2.0765    2.2291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0907    2.7671    3.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430    2.3009    4.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9184    2.1584    2.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    0.8247    1.4461 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3091    0.4469    0.6960 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4479    0.8377    1.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    1.1490   -0.5380 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6254    2.5846   -0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9462    3.3781   -1.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8963    4.8625   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854    2.7764   -2.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0612    0.9440   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    0.1290   -2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8523    0.2735   -2.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    1.1207   -1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    1.5544   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    0.4585    0.9696 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8819    0.6869    2.1957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326    0.4920   -1.3653 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0870    1.1362   -1.7151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395    1.8691   -2.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5340    2.5187   -3.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    1.9775   -3.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4264   -3.2966    1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8208   -4.8229    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2942   -3.9758   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   -2.2812   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -3.7549   -1.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051   -1.3838    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -2.3858    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994   -4.6793   -2.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288   -3.9749   -2.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658   -5.5449   -1.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5510   -0.9530   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -3.3293    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -1.9869    2.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6895   -3.9758   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -3.4215   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3264   -1.8139   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8692   -2.1236   -2.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6670   -0.5567   -2.8052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -1.8901   -3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3906   -1.7736    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5838    0.0131   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -1.1729    2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5108    3.0643    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0857    4.6117    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2667    4.0685    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6838    1.6443   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    3.8651    3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028    2.6697    3.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    2.5306    5.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4146    1.1878    4.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440    2.8061    4.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881    3.0345    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    2.3074    3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.1786    2.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3769    0.3527    1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1403    0.5042    2.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241502412D          

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 35 40  1  0  0  0  0
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 12 50  1  0  0  0  0
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 45 56  1  0  0  0  0
 50 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216333

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1C(OC(C)=O)C2(O)C34OC(CC)(CC3C1(C)C(OC(C)=O)C1=COC=C1)OC4C1(OC(C)=O)C(OC(C)=O)C3(C)CC1(O)C21COC(=O)CC31

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O17/c1-9-25(44)53-28-29(51-19(4)41)39(47)35-17-49-26(45)13-23(35)32(7)16-36(35,46)38(54-21(6)43,30(32)52-20(5)42)31-37(39)24(14-34(10-2,55-31)56-37)33(28,8)27(50-18(3)40)22-11-12-48-15-22/h11-12,15,23-24,27-31,46-47H,9-10,13-14,16-17H2,1-8H3

> <INCHI_KEY>
LBRJNMPQBAYDOU-UHFFFAOYSA-N

> <FORMULA>
C39H48O17

> <MOLECULAR_WEIGHT>
788.796

> <EXACT_MASS>
788.289150086

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
76.55313938033954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
0.4064817976666666

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.114353806520949

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.065547367379699

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8634187727304

> <JCHEM_POLAR_SURFACE_AREA>
229.85999999999996

> <JCHEM_REFRACTIVITY>
179.96610000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.898  -6.483   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.380  -6.226   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.156  -4.783   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.675  -4.525   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.826  -3.596   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.289  -2.153   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.243  -0.968   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.742  -1.323   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.183  -2.798   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.682  -3.153   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.127  -3.918   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.912   0.563   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.071  -0.451   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.671   0.953   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.017   1.300   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.282   1.589   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.752   2.049   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.089   3.552   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.299  -0.054   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.711  -0.418   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.214  -1.877   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.552  -3.379   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.650  -2.432   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.849  -1.465   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.286  -2.020   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.523  -3.541   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.485  -1.053   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.888  -3.953   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.797  -5.040   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.493  -6.413   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.015  -6.176   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.259  -4.655   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.349   2.965   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.681   2.642   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.750   3.613   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.283   4.755   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.789   4.431   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.033   3.523   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.822   5.573   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.783   4.848   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.399   6.340   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.499   7.418   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.115   8.909   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.982   7.004   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.300   4.259   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.421   5.314   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.800   3.347   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.015   2.816   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.788   1.885   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.413   1.480   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.535  -0.048   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       3.791  -0.915   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       5.110  -0.160   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       6.422  -0.968   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       5.191   1.380   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.927   2.307   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                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   14   50                                             
CONECT   13   12                                                            
CONECT   14   12   15   20   34                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   19   33                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   14   21                                                  
CONECT   21   20    6   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   16   34                                                       
CONECT   34   33   14   35                                                  
CONECT   35   34   36   40   48                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46   47   56                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   35   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   12   51   56                                             
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   45   50                                                  
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Value	Source
1,10,21-Tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1,.0,.0,.0,.0,]docosan-9-yl propanoic acid	Generator
1,10,21-Tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoic acid	Generator

Chemical Formula

C₃₉H₄₈O₁₇

Average Mass

788.7960 Da

Monoisotopic Mass

788.28915 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1C(OC(C)=O)C2(O)C34OC(CC)(CC3C1(C)C(OC(C)=O)C1=COC=C1)OC4C1(OC(C)=O)C(OC(C)=O)C3(C)CC1(O)C21COC(=O)CC31

InChI Identifier

InChI=1S/C39H48O17/c1-9-25(44)53-28-29(51-19(4)41)39(47)35-17-49-26(45)13-23(35)32(7)16-36(35,46)38(54-21(6)43,30(32)52-20(5)42)31-37(39)24(14-34(10-2,55-31)56-37)33(28,8)27(50-18(3)40)22-11-12-48-15-22/h11-12,15,23-24,27-31,46-47H,9-10,13-14,16-17H2,1-8H3

InChI Key

LBRJNMPQBAYDOU-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
Chukrasia tabularis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Diterpene lactone
Diterpenoid
Hexacarboxylic acid or derivatives
Delta valerolactone
Ketal
Delta_valerolactone
Oxane
Meta-dioxolane
Cyclic alcohol
Furan
Heteroaromatic compound
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.82	ALOGPS
logP	0.41	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	12.07	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	229.86 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	179.97 m³·mol⁻¹	ChemAxon
Polarizability	76.55 Å³	ChemAxon
Number of Rings	8	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

75215004

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate (NP0216333)

MOL for NP0216333 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate)

3D MOL for NP0216333 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate)

3D SDF for NP0216333 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate)

3D-SDF for NP0216333 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate)

PDB for NP0216333 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate)

3D PDB for NP0216333 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate)

SMILES for NP0216333 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate)

INCHI for NP0216333 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate)

Structure for NP0216333 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate)

3D Structure for NP0216333 (1,10,21-tris(acetyloxy)-8-[(acetyloxy)(furan-3-yl)methyl]-5-ethyl-11,20-dihydroxy-8,18-dimethyl-15-oxo-4,14,22-trioxaheptacyclo[16.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁷.0¹²,²⁰]docosan-9-yl propanoate)