NP-MRD: Showing NP-Card for methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate (NP0241761)

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Record Information

Version

2.0

Created at

2022-09-07 01:55:10 UTC

Updated at

2022-09-07 01:55:11 UTC

NP-MRD ID

NP0241761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate

Description

Methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]Octadecan-12-yl]prop-2-enoate belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate is found in Atalantia buxifolia. Methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]Octadecan-12-yl]prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231518082D          

 42 47  0  0  0  0            999 V2000
    4.2793   -3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    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
    3.7114    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    3.3211    0.0000 C   0  0  0  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
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    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
    1.7781   -0.8489    0.0000 C   0  0  0  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
    0.9660   -0.9941    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 O   0  0  0  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
   -0.3492    1.6739    0.0000 O   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
    1.8069    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -1.3687    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
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 24 37  1  0  0  0  0
 29 37  1  0  0  0  0
 35 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 38 42  1  0  0  0  0
M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
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    4.6486    2.6794   -2.8522 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    2.2445   -1.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    2.9460   -0.7783 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    1.1353   -2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    0.5105   -1.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4346    0.4999   -0.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0936    1.3497    0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240    0.6980    1.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -0.6705    1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -1.3329    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140   -1.2679    2.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -0.7767    0.7672 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1174   -1.9867    0.1383 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8905   -2.5875   -0.8559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729   -3.8229   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5618   -4.5377    1.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4259   -0.3991   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    0.6859   -0.1365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4194    1.5359    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.1648    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    1.0624    0.6191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4242    1.1086    1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064    1.4789   -0.3923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9355    2.9159   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    3.8615    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3640    5.0894   -0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654    4.9228   -1.4562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891    3.6650   -1.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9929    0.8263    0.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400   -0.4831    0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6424   -1.1076    1.1267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4283   -1.1584    0.1617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6799   -1.3332    1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536   -0.3271    0.4464 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6269    4.2890   -3.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    3.4479   -2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830    4.4946   -1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0430    0.7322   -3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.3435   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1431    2.4050    0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    1.1328    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3922   -2.3372    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -1.3194   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -1.5782    2.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6155   -2.2067    2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -0.5496    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1418   -2.7868    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -3.5679   -2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6403   -5.0393   -2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1827   -4.8774   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0673   -3.9118    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756   -5.0576    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -0.9428   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3658   -0.9188   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3979    0.6438   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    1.4323   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    2.3749    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4444    0.1142    2.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4490    1.4672    1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6377    1.0266   -1.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510    3.6950    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136    6.0445    0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9829    3.2769   -2.5318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -1.8678   -0.6338 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  2  0
  7  6  1  6
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
 13 14  1  0
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 16 18  2  0
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 24 25  1  6
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 29 30  1  1
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 31 37  1  0
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 31 32  1  0
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 13  7  1  0
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  8 48  1  0
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 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  6
 40 80  1  6
 36 79  1  0
 34 78  1  0
 33 77  1  0
M  END


  Mrv1533004231518082D          

 42 47  0  0  0  0            999 V2000
    4.2793   -3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -2.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -0.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5996    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7280    1.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    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
    3.7114    2.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0554    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8038    3.3211    0.0000 C   0  0  0  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
    2.0872    2.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    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
    1.7781   -0.8489    0.0000 C   0  0  0  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
    0.9660   -0.9941    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 O   0  0  0  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
   -0.3492    1.6739    0.0000 O   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
    1.8069    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169   -1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.4735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6654   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -1.3687    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
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 24 37  1  0  0  0  0
 29 37  1  0  0  0  0
 35 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 38 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C=CC12COC(C)(C)C1C(OC(C)=O)C(OC(C)=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O11/c1-16(32)39-21-22-27(3,4)38-15-30(22,12-9-20(34)36-7)19-8-11-28(5)23(18-10-13-37-14-18)41-26(35)25-31(28,42-25)29(19,6)24(21)40-17(2)33/h9-10,12-14,19,21-25H,8,11,15H2,1-7H3

> <INCHI_KEY>
DJFLHRMMRIDIKR-UHFFFAOYSA-N

> <FORMULA>
C31H38O11

> <MOLECULAR_WEIGHT>
586.634

> <EXACT_MASS>
586.241412044

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.39419775673542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
2.530050737333333

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.851307365616497

> <JCHEM_POLAR_SURFACE_AREA>
140.10000000000002

> <JCHEM_REFRACTIVITY>
143.10029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       7.988  -6.214   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.357  -4.719   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.247  -3.652   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.767  -4.080   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.616  -2.156   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.505  -1.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.365   0.325   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.453   2.075   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.826   3.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.928   4.480   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.444   4.751   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.437   3.574   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.967   6.199   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.419   5.386   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.427   6.564   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.935   5.657   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.254   2.848   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.803  -1.856   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.182   0.499   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.652   3.125   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.373   2.489   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.287  -2.127   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.151  -3.401   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.206  -4.617   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.242  -4.094   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.192  -2.555   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                                                       
CONECT    7    6    8   13   26                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10    7   14                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26   37                                             
CONECT   25   24                                                            
CONECT   26   24    7   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   37                                             
CONECT   30   29                                                            
CONECT   31   29   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35   37                                                       
CONECT   37   36   24   29   35                                             
CONECT   38   31   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   38                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0,.0,.0,]octadecan-12-yl]prop-2-enoic acid	Generator
Methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoic acid	Generator

Chemical Formula

C₃₁H₃₈O₁₁

Average Mass

586.6340 Da

Monoisotopic Mass

586.24141 Da

IUPAC Name

methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate

Traditional Name

methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C=CC12COC(C)(C)C1C(OC(C)=O)C(OC(C)=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1

InChI Identifier

InChI=1S/C31H38O11/c1-16(32)39-21-22-27(3,4)38-15-30(22,12-9-20(34)36-7)19-8-11-28(5)23(18-10-13-37-14-18)41-26(35)25-31(28,42-25)29(19,6)24(21)40-17(2)33/h9-10,12-14,19,21-25H,8,11,15H2,1-7H3

InChI Key

DJFLHRMMRIDIKR-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Atalantia buxifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Oxosteroid
2-oxosteroid
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
1,4-dioxepane
Delta valerolactone
Dioxepane
Fatty acid ester
Delta_valerolactone
Fatty acyl
Oxane
Pyran
Heteroaromatic compound
Furan
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Tetrahydrofuran
Lactone
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
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	4.05	ALOGPS
logP	2.53	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	140.1 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	143.1 m³·mol⁻¹	ChemAxon
Polarizability	59.39 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

78385212

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate (NP0241761)

MOL for NP0241761 (methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate)

3D MOL for NP0241761 (methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate)

3D SDF for NP0241761 (methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate)

3D-SDF for NP0241761 (methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate)

PDB for NP0241761 (methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate)

3D PDB for NP0241761 (methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate)

SMILES for NP0241761 (methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate)

INCHI for NP0241761 (methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate)

Structure for NP0241761 (methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate)

3D Structure for NP0241761 (methyl 3-[17,18-bis(acetyloxy)-7-(furan-3-yl)-1,8,15,15-tetramethyl-5-oxo-3,6,14-trioxapentacyclo[9.7.0.0²,⁴.0²,⁸.0¹²,¹⁶]octadecan-12-yl]prop-2-enoate)