NP-MRD: Showing NP-Card for Periplocoside F (NP0073654)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-04-28 18:52:55 UTC

Updated at

2022-04-28 18:52:55 UTC

NP-MRD ID

NP0073654

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Periplocoside F

Description

(2R,3S,4S,5R,6S)-2-{[(2S,3R,4S,6R)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4R,6S)-6-[(2S,4R,5R,5'aR,6S,7'S,9'R,9'aS)-7'-[(1S)-1-[(1R,2S,5S,10S,11S,14S,15R)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxane-3,5-diol belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. Periplocoside F is found in Periploca forrestii Schltr., Periploca sepium and Periploca sepium Bge. . Based on a literature review very few articles have been published on (2R,3S,4S,5R,6S)-2-{[(2S,3R,4S,6R)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4R,6S)-6-[(2S,4R,5R,5'aR,6S,7'S,9'R,9'aS)-7'-[(1S)-1-[(1R,2S,5S,10S,11S,14S,15R)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxane-3,5-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220522D          

 86 96  0  0  1  0            999 V2000
    9.3925    0.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678    0.9167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0360    1.5474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1975    2.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8891    1.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5383    3.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1690    3.7410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9450    3.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0902    2.6486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4595    2.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8661    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    3.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4305    4.8047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0612    5.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9160    6.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1400    6.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5093    5.8971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6545    5.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7334    6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9948    7.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2189    7.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5882    6.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    7.2698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6670    8.0819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2978    8.6137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0737    8.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1525    9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    8.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7459    9.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9700    9.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8248   10.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4555   10.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2314   10.5183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3766    9.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621   11.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103   11.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410   12.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7958   12.9546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4265   13.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2024   13.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3476   12.3940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7169   11.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1235   12.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331   13.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812   14.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120   14.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   13.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488   10.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036   11.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816    6.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4056    7.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5467    6.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4014    7.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0238    4.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2479    4.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4754   -0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875    0.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8193   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  1  0  0  0
 11 13  1  6  0  0  0
 10 14  1  6  0  0  0
 15 14  1  6  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
 15 20  1  0  0  0  0
 19 21  1  6  0  0  0
 18 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 26 30  1  1  0  0  0
 31 30  1  6  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
 31 36  1  0  0  0  0
 35 37  1  6  0  0  0
 34 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  6  0  0  0
 42 46  1  6  0  0  0
 41 47  1  1  0  0  0
 47 48  1  0  0  0  0
 40 49  1  1  0  0  0
 33 50  1  6  0  0  0
 50 51  1  0  0  0  0
 25 52  1  6  0  0  0
 52 53  1  0  0  0  0
 17 54  1  6  0  0  0
 54 55  1  0  0  0  0
  9 56  1  1  0  0  0
 56 57  1  0  0  0  0
  3 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
  2 61  1  0  0  0  0
 61 62  1  1  0  0  0
 59 63  1  1  0  0  0
 63 64  1  0  0  0  0
 65 64  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  1  0  0  0
 68 69  1  0  0  0  0
 65 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  6  0  0  0
 72 73  1  0  0  0  0
 66 73  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 70 77  1  1  0  0  0
 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 74 81  1  0  0  0  0
 79 82  1  1  0  0  0
 74 83  1  6  0  0  0
 66 84  1  6  0  0  0
 65 85  1  1  0  0  0
 64 86  1  6  0  0  0
M  END

     RDKit          3D

190200  0  0  0  0  0  0  0  0999 V2000
   -6.3654    0.8254   -3.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8877    2.0466   -3.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3182    2.1406   -1.7779 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6412    3.2531   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7544    2.8469    0.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7057    2.0885    0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8131    2.1581    1.6796 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4003    0.8085    2.1501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5208   -0.0120    2.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001    0.0988    1.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4882    0.6904    0.8808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6098    0.0634    0.0548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -0.3892    0.6023 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6510    0.6926    0.2939 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4904    1.2854   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8716    0.2307    0.6770 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.7622   -0.1664 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3462   -1.5905    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6076   -1.7180    0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -0.7434   -0.6392 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6967   -0.8358   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881   -0.4582    0.9043 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9881   -1.3614    1.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522   -0.7764    1.9439 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2990   -1.3409    3.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642   -1.0204    0.9702 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8052   -0.3787   -0.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4506   -2.4533    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9098   -2.5418    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6143   -1.5364    1.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9443   -1.1114    0.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6459   -2.3140   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531   -1.9557   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2600   -0.7248   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6224   -0.4910   -1.5249 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5016    0.3149   -2.7984 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2112   -0.2465   -3.8598 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0450    0.3771   -3.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2218    1.0962   -2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3479    0.4067   -0.8104 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9415    1.4547    0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9605    0.0617   -0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2516    1.1835    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8240    0.7575    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6048   -0.4878    1.3133 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7187    0.0397    2.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9026   -0.3436    1.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    0.8932    1.2226 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3847    1.4823    2.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    0.6784   -0.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5860    1.0011   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0511   -0.0199   -1.1739 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -1.5940   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0539   -1.6902    0.1018 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2205   -2.6297    1.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -3.6886    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    2.1163    0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4884    2.8646    1.3393 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6683    4.2008    1.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231    5.0000    2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0419    2.2833    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9424    3.0117   -0.2507 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3237    2.6783    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8216    2.5025   -1.6634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.6624    1.4471   -1.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3039    1.3411   -3.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.7167    1.9022   -3.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7315    1.0426   -2.3900 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.2199    1.6927   -1.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5017    2.2014   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3446   -0.3632   -2.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5483   -0.6802   -0.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5638   -1.6529   -0.6735 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.1172   -2.7374    0.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0035   -3.7760    0.1201 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.3118   -4.9643    0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1792   -3.3297    0.9836 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.2304   -4.0563    2.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0802   -1.8686    1.3029 C   0  0  2  0  0  0  0  0  0  0  0  0
  -16.3152   -1.4196    1.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1363   -0.8330    3.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7565   -1.0548    0.0473 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.8665   -0.9853   -0.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0044   -0.8082   -2.6351 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1157   -1.2449   -1.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3557    0.0650   -3.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4807    0.5123   -2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427    0.9086   -4.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1117   -0.0110   -3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1709    1.2065   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5783    3.2584   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0624    4.2485   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8592    3.7832    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1644    2.8116    2.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244    0.8667    2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136   -0.4368    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    0.6980    3.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0783   -0.7436    3.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.7586    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326   -0.3675    1.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    1.5160    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    1.1408   -1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565    0.9834   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5642    2.4215   -1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -2.6497    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974   -1.3214    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8572   -0.8139   -1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1420   -0.1462   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0266   -1.8646   -0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4916    0.5946    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9274    0.3141    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9511   -2.2514    3.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5159   -0.6426    4.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958   -1.7855    3.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6496    0.5602    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8530   -2.7457   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2416   -3.1327    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2299   -3.5836    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0246   -2.3099   -0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8213   -2.1404    1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5713   -0.8564    1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7988   -3.0720    0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0233   -2.7761   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6668   -2.7642   -0.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2333    0.1203   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1899   -1.4316   -1.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8692    1.3643   -2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7010   -0.2128   -4.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0318    1.0292   -4.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6588   -0.6134   -3.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5460    2.1578   -2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1656    1.1117   -2.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3862    2.3925   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9855    1.6545   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9067    1.1157    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3082   -0.1873   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2729    2.1391   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7486    1.2947    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5302    0.4805   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2209    1.5961    0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7908   -0.7907    3.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9636    0.8091    2.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6974    0.5900    2.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434    1.5848    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    2.1933    2.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    0.7709    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    2.1539    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    1.3121   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869   -2.6621   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -1.3695   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275   -2.0974   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -4.4743    1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101   -4.2102   -0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6996   -3.3467    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0828    2.1027   -0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    2.6127    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    2.8114    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    6.0665    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7064    4.8133    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    4.7320    2.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8080    4.0949   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4778    1.6022    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0556    3.2416   -0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4306    3.0369    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9097    3.2951   -2.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7973    2.0109   -3.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9960    2.0436   -4.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7148    2.9330   -2.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6379    1.0763   -3.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8782    2.7198   -0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2526    1.4478   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5136    2.9549   -2.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1013   -1.0024   -2.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9441   -1.9889   -1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2901   -4.0880   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0930   -5.7276    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8022   -4.6683    1.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5960   -5.3768    0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0873   -3.4738    0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9970   -3.7090    2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2715   -1.6631    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4053    0.0050    2.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1197   -0.3609    3.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7494   -1.5007    3.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4851   -0.0383    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6827   -1.0756   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1299   -1.7604   -3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4031   -2.2934   -1.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0901   -1.3560   -1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1798   -0.6037   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 17 16  1  1
 17 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  1
 22 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
  5 61  1  0
 61 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 65 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 68 71  1  0
 71 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
 77 79  1  0
 79 80  1  0
 80 81  1  0
 79 82  1  0
 82 83  1  0
 71 84  1  0
 84 85  1  0
 84 86  1  0
 64  3  1  0
 86 66  1  0
 58  7  1  0
 54 13  1  0
 50 20  1  0
 82 73  1  0
 52 17  1  0
 45 26  1  0
 45 30  1  0
 42 31  1  0
 40 34  1  0
  1 87  1  0
  1 88  1  0
  1 89  1  0
  3 90  1  1
  4 91  1  0
  4 92  1  0
  5 93  1  1
  7 94  1  1
  8 95  1  1
  9 96  1  0
  9 97  1  0
  9 98  1  0
 11 99  1  1
 57155  1  0
 57156  1  0
 58157  1  1
 60158  1  0
 60159  1  0
 60160  1  0
 13100  1  1
 14101  1  1
 15102  1  0
 15103  1  0
 15104  1  0
 53149  1  0
 53150  1  0
 54151  1  6
 56152  1  0
 56153  1  0
 56154  1  0
 18105  1  0
 18106  1  0
 20107  1  6
 21108  1  0
 21109  1  0
 22110  1  6
 24111  1  1
 25112  1  0
 25113  1  0
 25114  1  0
 27115  1  0
 28116  1  0
 28117  1  0
 29118  1  0
 29119  1  0
 30120  1  1
 31121  1  1
 32122  1  0
 32123  1  0
 33124  1  0
 35125  1  0
 35126  1  0
 36127  1  1
 37128  1  0
 38129  1  0
 38130  1  0
 39131  1  0
 39132  1  0
 41133  1  0
 41134  1  0
 41135  1  0
 42136  1  6
 43137  1  0
 43138  1  0
 44139  1  0
 44140  1  0
 46141  1  0
 46142  1  0
 46143  1  0
 48144  1  6
 49145  1  0
 49146  1  0
 49147  1  0
 50148  1  6
 62161  1  6
 63162  1  0
 63163  1  0
 63164  1  0
 64165  1  6
 66166  1  6
 67167  1  0
 67168  1  0
 68169  1  6
 70170  1  0
 70171  1  0
 70172  1  0
 71173  1  6
 73174  1  6
 75175  1  6
 76176  1  0
 76177  1  0
 76178  1  0
 77179  1  6
 78180  1  0
 79181  1  1
 81182  1  0
 81183  1  0
 81184  1  0
 82185  1  1
 83186  1  0
 84187  1  6
 85188  1  0
 85189  1  0
 85190  1  0
M  END


  Mrv1652304282220522D          

 86 96  0  0  1  0            999 V2000
    9.3925    0.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678    0.9167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0360    1.5474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1975    2.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9307    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6836    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8891    1.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5383    3.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1690    3.7410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9450    3.4607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0902    2.6486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4595    2.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8661    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5757    3.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4305    4.8047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0612    5.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9160    6.1486    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1400    6.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5093    5.8971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6545    5.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7334    6.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9948    7.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2189    7.5213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5882    6.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8123    7.2698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6670    8.0819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2978    8.6137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0737    8.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1525    9.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8911    8.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7459    9.1743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9700    9.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8248   10.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4555   10.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2314   10.5183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3766    9.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8621   11.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103   11.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410   12.1425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7958   12.9546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4265   13.4865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2024   13.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3476   12.3940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7169   11.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1235   12.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8331   13.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2812   14.2986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9120   14.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0198   13.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488   10.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9036   11.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1816    6.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4056    7.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5467    6.6804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4014    7.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0238    4.5531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2479    4.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2239    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9436    0.6263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4754   -0.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2875    0.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8193   -0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1315    0.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8799    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  1  0  0  0
 11 13  1  6  0  0  0
 10 14  1  6  0  0  0
 15 14  1  6  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
 15 20  1  0  0  0  0
 19 21  1  6  0  0  0
 18 22  1  6  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  1  1  0  0  0
 26 30  1  1  0  0  0
 31 30  1  6  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
 31 36  1  0  0  0  0
 35 37  1  6  0  0  0
 34 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  6  0  0  0
 42 46  1  6  0  0  0
 41 47  1  1  0  0  0
 47 48  1  0  0  0  0
 40 49  1  1  0  0  0
 33 50  1  6  0  0  0
 50 51  1  0  0  0  0
 25 52  1  6  0  0  0
 52 53  1  0  0  0  0
 17 54  1  6  0  0  0
 54 55  1  0  0  0  0
  9 56  1  1  0  0  0
 56 57  1  0  0  0  0
  3 58  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
  2 61  1  0  0  0  0
 61 62  1  1  0  0  0
 59 63  1  1  0  0  0
 63 64  1  0  0  0  0
 65 64  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  1  0  0  0
 68 69  1  0  0  0  0
 65 69  1  0  0  0  0
 67 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  6  0  0  0
 72 73  1  0  0  0  0
 66 73  1  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 76 77  1  0  0  0  0
 70 77  1  1  0  0  0
 75 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 74 81  1  0  0  0  0
 79 82  1  1  0  0  0
 74 83  1  6  0  0  0
 66 84  1  6  0  0  0
 65 85  1  1  0  0  0
 64 86  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073654

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)O[C@H](C[C@H]2OC)O[C@@H]2[C@H](C)O[C@]3(C[C@H]2OC)CO[C@@H]2C[C@H](O[C@@H](C)[C@]4(O)CC[C@H]5[C@H]6CC=C7C[C@@H](O)CC[C@@]7(C)[C@@H]6CC[C@@]45C)O[C@H](C)[C@@H]2OO3)O[C@H](C)[C@@H]1O[C@@H]1C[C@H](OC)[C@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@H](OC)[C@@H]2O)[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C63H104O23/c1-30-51(65)58(72-14)52(66)59(78-30)83-55-33(4)76-49(26-44(55)70-12)81-53-31(2)74-48(24-42(53)68-10)80-54-32(3)75-50(25-43(54)69-11)82-56-35(6)84-62(28-46(56)71-13)29-73-45-27-47(77-34(5)57(45)85-86-62)79-36(7)63(67)22-19-41-39-16-15-37-23-38(64)17-20-60(37,8)40(39)18-21-61(41,63)9/h15,30-36,38-59,64-67H,16-29H2,1-14H3/t30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,41-,42-,43+,44-,45+,46+,47-,48-,49+,50-,51+,52-,53-,54-,55+,56+,57-,58-,59+,60+,61+,62-,63+/m0/s1

> <INCHI_KEY>
LLEJLRLCWJHVHW-WISYXRRKSA-N

> <FORMULA>
C63H104O23

> <MOLECULAR_WEIGHT>
1229.502

> <EXACT_MASS>
1228.696839609

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
133.38073090419576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-{[(2S,3R,4S,6R)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4R,6S)-6-[(2S,4R,5R,5'aR,6S,7'S,9'R,9'aS)-7'-[(1S)-1-[(1R,2S,5S,10S,11S,14S,15R)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxane-3,5-diol

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
6.713765961999995

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.10482585432176

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.268176042313213

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3941342647871728

> <JCHEM_POLAR_SURFACE_AREA>
256.28999999999996

> <JCHEM_REFRACTIVITY>
301.4730999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-{[(2S,3R,4S,6R)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4R,6S)-6-[(2S,4R,5R,5'aR,6S,7'S,9'R,9'aS)-7'-[(1S)-1-[(1R,2S,5S,10S,11S,14S,15R)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethoxy]-4-methoxy-6,9'-dimethyl-hexahydrospiro[oxane-2,3'-pyrano[3,4-c][1,2,5]trioxepine]oxy]-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-2-methyloxan-3-yl]oxy}-4-methoxy-6-methyloxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0      17.533   1.753   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.993   1.711   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.001   2.889   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.302   4.399   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.671   5.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.076   4.475   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.460   2.983   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      17.805   5.991   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.982   6.983   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.431   6.460   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.702   4.944   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      19.524   3.951   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      22.150   4.421   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.608   7.453   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      21.337   8.969   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.514   9.961   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.243  11.477   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.795  12.001   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.617  11.008   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.888   9.492   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.169  11.531   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.524  13.517   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.075  14.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.898  13.047   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.450  13.570   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.178  15.086   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.356  16.079   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      18.804  15.556   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.085  17.595   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.730  15.609   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.459  17.125   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.011  17.649   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.740  19.165   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.917  20.157   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.365  19.634   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.636  18.118   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      16.543  20.627   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.646  21.673   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.823  22.666   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.552  24.182   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.729  25.175   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.178  24.651   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.449  23.136   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.272  22.143   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      18.897  22.612   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.355  25.644   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      15.458  26.691   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.636  27.683   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.104  24.705   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      11.291  19.688   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      11.020  21.204   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.272  12.578   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      13.824  13.101   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      23.420  12.470   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      23.149  13.986   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      18.711   8.499   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      17.263   9.022   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.485   2.617   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.961   1.169   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      13.954  -0.008   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      15.470   0.263   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.463  -0.915   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      11.445   0.898   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       8.826   3.340   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      10.976   3.524   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3   61                                                  
CONECT    3    2    4   58                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   12                                             
CONECT    7    6    1                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   56                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    6                                                       
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   54                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19                                                            
CONECT   22   18   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   52                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   23                                                       
CONECT   29   27                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   50                                                  
CONECT   34   33   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   49                                                  
CONECT   41   40   42   47                                                  
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43                                                            
CONECT   46   42                                                            
CONECT   47   41   48                                                       
CONECT   48   47                                                            
CONECT   49   40                                                            
CONECT   50   33   51                                                       
CONECT   51   50                                                            
CONECT   52   25   53                                                       
CONECT   53   52                                                            
CONECT   54   17   55                                                       
CONECT   55   54                                                            
CONECT   56    9   57                                                       
CONECT   57   56                                                            
CONECT   58    3   59                                                       
CONECT   59   58   60   63                                                  
CONECT   60   59   61                                                       
CONECT   61   60    2   62                                                  
CONECT   62   61                                                            
CONECT   63   59   64                                                       
CONECT   64   63   65   86                                                  
CONECT   65   64   66   69   85                                             
CONECT   66   65   67   73   84                                             
CONECT   67   66   68   70                                                  
CONECT   68   67   69                                                       
CONECT   69   68   65                                                       
CONECT   70   67   71   77                                                  
CONECT   71   70   72   74                                                  
CONECT   72   71   73                                                       
CONECT   73   72   66                                                       
CONECT   74   71   75   81   83                                             
CONECT   75   74   76   78                                                  
CONECT   76   75   77                                                       
CONECT   77   76   70                                                       
CONECT   78   75   79                                                       
CONECT   79   78   80   82                                                  
CONECT   80   79   81                                                       
CONECT   81   80   74                                                       
CONECT   82   79                                                            
CONECT   83   74                                                            
CONECT   84   66                                                            
CONECT   85   65                                                            
CONECT   86   64                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  192    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₁₀₄O₂₃

Average Mass

1229.5020 Da

Monoisotopic Mass

1228.69684 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@H]2[C@@H](C)O[C@H](C[C@H]2OC)O[C@@H]2[C@H](C)O[C@]3(C[C@H]2OC)CO[C@@H]2C[C@H](O[C@@H](C)[C@]4(O)CC[C@H]5[C@H]6CC=C7C[C@@H](O)CC[C@@]7(C)[C@@H]6CC[C@@]45C)O[C@H](C)[C@@H]2OO3)O[C@H](C)[C@@H]1O[C@@H]1C[C@H](OC)[C@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@H](OC)[C@@H]2O)[C@H](C)O1

InChI Identifier

InChI=1S/C63H104O23/c1-30-51(65)58(72-14)52(66)59(78-30)83-55-33(4)76-49(26-44(55)70-12)81-53-31(2)74-48(24-42(53)68-10)80-54-32(3)75-50(25-43(54)69-11)82-56-35(6)84-62(28-46(56)71-13)29-73-45-27-47(77-34(5)57(45)85-86-62)79-36(7)63(67)22-19-41-39-16-15-37-23-38(64)17-20-60(37,8)40(39)18-21-61(41,63)9/h15,30-36,38-59,64-67H,16-29H2,1-14H3/t30-,31+,32+,33-,34+,35-,36-,38-,39-,40+,41-,42-,43+,44-,45+,46+,47-,48-,49+,50-,51+,52-,53-,54-,55+,56+,57-,58-,59+,60+,61+,62-,63+/m0/s1

InChI Key

LLEJLRLCWJHVHW-WISYXRRKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Periploca forrestii Schltr.	Plant	KNApSAcK
Periploca sepium	LOTUS Database	35616633
Periploca sepium BGE.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal glycosides

Alternative Parents

Substituents

Steroidal glycoside
Oligosaccharide
Progestogin-skeleton
Pregnane-skeleton
17-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
3-hydroxysteroid
3-hydroxy-delta-5-steroid
Delta-5-steroid
O-glycosyl compound
Glycosyl compound
Oxane
Tertiary alcohol
Cyclic alcohol
Dialkyl peroxide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	2.82	ALOGPS
logP	6.71	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.27	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	256.29 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	301.47 m³·mol⁻¹	ChemAxon
Polarizability	133.38 Å³	ChemAxon
Number of Rings	11	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

154497186

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Periplocoside F (NP0073654)

MOL for NP0073654 (Periplocoside F)

3D MOL for NP0073654 (Periplocoside F)

3D SDF for NP0073654 (Periplocoside F)

3D-SDF for NP0073654 (Periplocoside F)

PDB for NP0073654 (Periplocoside F)

3D PDB for NP0073654 (Periplocoside F)

SMILES for NP0073654 (Periplocoside F)

INCHI for NP0073654 (Periplocoside F)

Structure for NP0073654 (Periplocoside F)

3D Structure for NP0073654 (Periplocoside F)