NP-MRD: Showing NP-Card for (s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate (NP0168869)

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Record Information

Version

2.0

Created at

2022-09-03 04:44:14 UTC

Updated at

2022-09-03 04:44:14 UTC

NP-MRD ID

NP0168869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate

Description

(R)-(furan-3-yl)[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]Octadecan-8-yl]methyl acetate 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. (s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate is found in Chukrasia tabularis. Based on a literature review very few articles have been published on (R)-(furan-3-yl)[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]Octadecan-8-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032206442D          

 52 58  0  0  1  0            999 V2000
    6.1136    3.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    2.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8354    1.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6545    1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.4076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0422    1.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    0.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1959   -0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.5268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5636   -0.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715   -1.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7941    0.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    0.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6102    0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    2.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3956    3.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3179    3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    3.2377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7752    3.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    4.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    1.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    3.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0295    4.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    4.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    3.2555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5058    3.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    4.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    4.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    2.4068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5086    2.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    1.8421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5690    1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    2.1967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7785    3.0203    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  2  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 19 49  1  0  0  0  0
 24 49  1  0  0  0  0
 49 50  1  1  0  0  0
 21 50  1  0  0  0  0
 47 51  1  0  0  0  0
  6 51  1  0  0  0  0
 10 51  1  0  0  0  0
 51 52  1  1  0  0  0
M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   -6.5142   -3.4756   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3208   -2.9262   -1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -2.9121   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3513   -3.4108    0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8973   -2.3800   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862   -1.0138   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3885    0.0845   -0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3300   -0.2354   -1.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    0.5007    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7314    0.7294    1.1727 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9324    1.0789    2.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    1.7755    0.2585 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8749    2.9592    0.5978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    1.3896   -1.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6079    1.2724   -2.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6771    1.9867   -3.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501    1.9311   -4.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7069    2.7215   -3.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    1.9719    0.3252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5193    3.2181    0.9961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    2.8900    2.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2338    3.8741    3.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6136    2.4892    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    1.0352    1.4346 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2687    0.2696    0.5090 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1019   -0.6544    1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    1.0627   -0.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1886    1.6175    0.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    2.9076    0.8325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376    3.2969    1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2831    3.7049   -0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391    0.2915   -1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2701    0.3820   -2.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -0.4515   -2.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -0.9986   -1.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -0.5848   -0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -0.5675   -0.3554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9420   -1.3834   -1.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6291   -1.4421   -2.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -2.3678   -3.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526   -0.6584   -3.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -1.3496    0.4915 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1123   -2.2170    1.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1707   -3.5884    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -4.4843    2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -4.0923    0.2039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -0.4179    1.2303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3349   -0.7818    2.5934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    1.0005    1.2047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4083    1.6675    2.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -0.6319    0.9934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6252   -1.4288    2.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2480   -3.7009   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9649   -2.8425    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3809   -0.2692   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9976   -1.0477   -2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447    0.6631   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5474    3.1855    1.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204    2.0885   -1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.9484   -3.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7531    2.8471   -4.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    1.0721   -5.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313    2.1780   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    4.1080    3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483    3.4807    4.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991    4.8647    2.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7888    3.0941    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307    2.7449    2.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    0.5946    2.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676   -0.0450    1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429   -0.8049    2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4116   -1.5606    0.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0028    4.2679    1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    0.9888   -3.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1031   -1.9931   -0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3333   -0.0518    3.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6860   -1.2560    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1708   -0.9101    3.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2421   -2.4394    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 21 23  1  0
 23 24  1  0
 24 49  1  0
 49 50  1  1
 49 47  1  0
 47 48  1  1
 47 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  2  0
 42 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 39 41  2  0
 37 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  2  0
 27 32  1  0
 32 36  2  0
 36 35  1  0
 35 34  1  0
 34 33  2  0
 47 51  1  0
 51 52  1  1
 51  6  1  0
 14  7  1  0
 49 19  1  0
 33 32  1  0
 51 10  1  0
 50 21  1  0
 25 24  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  6
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 11 64  1  0
 13 65  1  0
 14 66  1  6
 17 67  1  0
 17 68  1  0
 17 69  1  0
 19 70  1  6
 22 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  1
 48 95  1  0
 42 91  1  6
 45 92  1  0
 45 93  1  0
 45 94  1  0
 37 87  1  6
 40 88  1  0
 40 89  1  0
 40 90  1  0
 26 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  6
 30 81  1  0
 30 82  1  0
 30 83  1  0
 36 86  1  0
 34 85  1  0
 33 84  1  0
 52 96  1  0
 52 97  1  0
 52 98  1  0
M  END


  Mrv1652309032206442D          

 52 58  0  0  1  0            999 V2000
    6.1136    3.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738    2.3039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8354    1.4656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6545    1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446    1.4076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0422    1.5995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    0.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1959   -0.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702    0.5268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5636   -0.2443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781   -0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6715   -1.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5243    1.0027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7941    0.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339    0.9547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6102    0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2637    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345    2.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3956    3.1661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3179    3.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    3.2377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7752    3.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    4.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9461    4.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    3.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    2.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6302    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2889    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9649    1.7579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    2.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    3.6248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0295    4.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2906    4.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    4.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8191    3.2555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5058    3.7127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532    4.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    4.9932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    2.4068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5086    2.9376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    1.8421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5690    1.3552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7312    2.1967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7785    3.0203    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
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  6  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 32 36  2  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
 19 49  1  0  0  0  0
 24 49  1  0  0  0  0
 49 50  1  1  0  0  0
 21 50  1  0  0  0  0
 47 51  1  0  0  0  0
  6 51  1  0  0  0  0
 10 51  1  0  0  0  0
 51 52  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0168869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1[C@@]2(C)C[C@]3(O)[C@](O)([C@H]2OC(C)=O)[C@H]2O[C@]4(C)C[C@H]5[C@]2(O4)[C@](O)([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5(C)[C@@H](OC(C)=O)C2=COC=C2)[C@]13C

> <INCHI_IDENTIFIER>
InChI=1S/C36H46O16/c1-16(37)47-24(20-10-11-46-14-20)31(7)22-13-30(6)51-28-34(43)27(50-19(4)40)29(5)15-33(34,42)32(8,21(29)12-23(41)45-9)36(44,35(22,28)52-30)26(49-18(3)39)25(31)48-17(2)38/h10-11,14,21-22,24-28,42-44H,12-13,15H2,1-9H3/t21-,22+,24-,25-,26+,27-,28+,29+,30-,31+,32+,33+,34-,35+,36-/m0/s1

> <INCHI_KEY>
MZJZECSNGSORJV-QTOMNIMKSA-N

> <FORMULA>
C36H46O16

> <MOLECULAR_WEIGHT>
734.748

> <EXACT_MASS>
734.278585401

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.55850934762448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(R)-(furan-3-yl)[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1^{2,5}.0^{3,7}.0^{3,11}.0^{12,16}]octadecan-8-yl]methyl acetate

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
-0.6098584996666674

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.34196357317682

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.621301456605089

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8633320524238415

> <JCHEM_POLAR_SURFACE_AREA>
223.78999999999996

> <JCHEM_REFRACTIVITY>
168.20550000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-furan-3-yl[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1^{2,5}.0^{3,7}.0^{3,11}.0^{12,16}]octadecan-8-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      11.412   6.747   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.874   6.819   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.042   5.524   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.748   4.155   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.503   5.596   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.671   4.301   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.159   2.736   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.688   2.552   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.893   1.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.310   2.628   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.812   2.986   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.504   1.481   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.099  -0.005   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.104   0.983   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.652  -0.456   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.172  -0.701   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.145   0.493   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.720  -2.141   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.845   1.872   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.482   0.888   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.063   1.782   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.139   0.820   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.492   3.346   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.811   4.339   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.739   5.910   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.593   7.443   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.796   6.044   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.447   7.439   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.981   7.573   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.633   8.968   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.864   6.311   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.678   4.782   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.176   3.326   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.406   2.399   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.668   3.281   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.218   4.754   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.018   6.766   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.922   8.303   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.542   8.988   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.740   8.136   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.446  10.525   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.396   6.077   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.678   6.930   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.579   8.467   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.199   9.151   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.861   9.321   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.504   4.493   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.683   5.483   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.214   3.439   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.062   2.530   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       5.098   4.100   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.186   5.638   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   51                                                  
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   51                                             
CONECT   11   10                                                            
CONECT   12   10   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12   20   49                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   50                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   49                                                  
CONECT   25   24   26   27   37                                             
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   36                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   32                                                       
CONECT   37   25   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   49   51                                             
CONECT   48   47                                                            
CONECT   49   47   19   24   50                                             
CONECT   50   49   21                                                       
CONECT   51   47    6   10   52                                             
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
(R)-(Furan-3-yl)[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1,.0,.0,.0,]octadecan-8-yl]methyl acetic acid	Generator

Chemical Formula

C₃₆H₄₆O₁₆

Average Mass

734.7480 Da

Monoisotopic Mass

734.27859 Da

IUPAC Name

Traditional Name

(R)-furan-3-yl[(1S,2R,3R,5S,7R,8R,9R,10R,11R,12R,13S,14R,16R,17S)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1^{2,5}.0^{3,7}.0^{3,11}.0^{12,16}]octadecan-8-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1[C@@]2(C)C[C@]3(O)[C@](O)([C@H]2OC(C)=O)[C@H]2O[C@]4(C)C[C@H]5[C@]2(O4)[C@](O)([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]5(C)[C@@H](OC(C)=O)C2=COC=C2)[C@]13C

InChI Identifier

InChI=1S/C36H46O16/c1-16(37)47-24(20-10-11-46-14-20)31(7)22-13-30(6)51-28-34(43)27(50-19(4)40)29(5)15-33(34,42)32(8,21(29)12-23(41)45-9)36(44,35(22,28)52-30)26(49-18(3)39)25(31)48-17(2)38/h10-11,14,21-22,24-28,42-44H,12-13,15H2,1-9H3/t21-,22+,24-,25-,26+,27-,28+,29+,30-,31+,32+,33+,34-,35+,36-/m0/s1

InChI Key

MZJZECSNGSORJV-QTOMNIMKSA-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
Diterpenoid
Pentacarboxylic acid or derivatives
Ketal
Oxane
Meta-dioxolane
Cyclic alcohol
Heteroaromatic compound
Furan
Methyl ester
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	1.54	ALOGPS
logP	-0.61	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.62	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	223.79 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	168.21 m³·mol⁻¹	ChemAxon
Polarizability	71.56 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

163194081

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate (NP0168869)

MOL for NP0168869 ((s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

3D MOL for NP0168869 ((s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

3D SDF for NP0168869 ((s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

3D-SDF for NP0168869 ((s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

PDB for NP0168869 ((s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

3D PDB for NP0168869 ((s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

SMILES for NP0168869 ((s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

INCHI for NP0168869 ((s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

Structure for NP0168869 ((s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)

3D Structure for NP0168869 ((s)-furan-3-yl[(1s,2r,3r,5s,7r,8r,9r,10r,11r,12r,13s,14r,16r,17s)-9,10,17-tris(acetyloxy)-1,11,16-trihydroxy-13-(2-methoxy-2-oxoethyl)-5,8,12,14-tetramethyl-4,18-dioxahexacyclo[12.2.1.1²,⁵.0³,⁷.0³,¹¹.0¹²,¹⁶]octadecan-8-yl]methyl acetate)