NP-MRD: Showing NP-Card for 5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate (NP0265535)

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Record Information

Version

2.0

Created at

2022-09-08 09:33:01 UTC

Updated at

2022-09-08 09:33:01 UTC

NP-MRD ID

NP0265535

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate

Description

5,7-Bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-11-yl benzoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. 5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate is found in Melia azedarach. 5,7-Bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-11-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181502112D          

 50 55  0  0  0  0            999 V2000
   -1.2626   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5629   -1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917   -0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584   -0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    0.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7883    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    1.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020    2.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665    3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540    3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -1.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -2.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -3.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4326   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -3.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -3.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    0.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -0.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    1.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 20 40  1  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 46 50  1  0  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
    2.2342   -5.2372    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -4.2370    0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246   -3.3814    1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2112   -0.9328    0.9034 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5573   -0.8278    0.2983 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8043   -1.7160   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    0.6382    0.0219 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8435    1.3176   -0.8267 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.6476    1.1604   -2.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.9092   -0.6797 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6813    2.2327   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1425   -0.1591   -0.5709 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4268    0.4905   -0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3900    0.3766   -1.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7030    1.0274   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022   -0.3616   -2.4927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0366   -1.0564    0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6883   -1.0907    1.2927 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7699   -0.0106    2.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960   -0.3146    3.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736    0.7843    4.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -1.4710    4.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5708    1.0812   -0.4809 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1593    2.2976    0.0681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1181    3.0407   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113    2.6362   -1.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6125   -3.0181   -3.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613   -2.5300   -4.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3289   -1.2343   -4.5654 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3738   -1.3796   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1708   -1.5744    0.6238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6305   -0.9807    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0940    2.4329   -0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    2.2308   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7605    2.1654    0.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412    3.0571   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -0.7180   -1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8309   -0.7791    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7645    0.8478    5.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8157   -2.5611    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
 50 49  1  0
 49 48  1  0
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 47 41  1  0
 41 39  1  0
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 46 92  1  0
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 43 90  1  0
M  END


  Mrv1533004181502112D          

 50 55  0  0  0  0            999 V2000
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   -1.0483    0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238    0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8514   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4527    0.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6088    1.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5171    2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6665    3.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6389    2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463    1.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713    1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6393    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -1.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -2.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1947   -3.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7290   -1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115   -1.8328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927   -3.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602   -3.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    0.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -0.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8684    0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    0.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3807    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6629    1.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0128    2.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 32 40  1  0  0  0  0
 20 40  1  0  0  0  0
 23 40  1  0  0  0  0
 25 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  0  0  0  0
  5 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 46 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265535

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CC(C(C)=C1C1(C)C(OC(=O)C2=CC=CC=C2)C2OCC3(C)C2C(C)(C(CC3OC(C)=O)OC(C)=O)C1CC(=O)OC)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H48O11/c1-21-26(25-14-15-46-19-25)16-27(44-7)32(21)39(6)28(17-31(42)45-8)38(5)30(49-23(3)41)18-29(48-22(2)40)37(4)20-47-33(34(37)38)35(39)50-36(43)24-12-10-9-11-13-24/h9-15,19,26-30,33-35H,16-18,20H2,1-8H3

> <INCHI_KEY>
NWIXOXPDUYMPIX-UHFFFAOYSA-N

> <FORMULA>
C39H48O11

> <MOLECULAR_WEIGHT>
692.802

> <EXACT_MASS>
692.319662366

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.34436094350717

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate

> <ALOGPS_LOGP>
5.23

> <JCHEM_LOGP>
4.162752221000002

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8356671643760936

> <JCHEM_POLAR_SURFACE_AREA>
136.8

> <JCHEM_REFRACTIVITY>
179.49170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0      -2.357  -4.142   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.051  -3.326   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.105  -1.787   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.381  -0.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.957   0.555   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.418   0.608   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.109  -0.839   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.589  -1.263   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.914  -2.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.750   0.268   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.845   1.514   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.471   2.921   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.003   3.082   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.566   4.167   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.965   4.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.870   5.252   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.244   6.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.287   6.820   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.193   5.574   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.157   0.895   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.633   2.359   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.173   2.359   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.649   0.895   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.793   1.925   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.056   0.268   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.217  -1.263   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.971  -2.168   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.186  -3.693   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.615  -4.269   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.830  -5.794   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.827  -3.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.242  -1.542   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.297  -3.081   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.835  -2.168   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.674  -3.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.267  -4.326   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.021  -3.421   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.106  -5.858   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.352  -6.763   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.403  -0.010   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.302   1.174   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.709   0.547   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.870  -0.984   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.954   1.452   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.007   2.089   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.905   1.768   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.444   1.714   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.971   3.162   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -3.757   4.110   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.480   3.249   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7   45                                                  
CONECT    7    6    3    8                                                  
CONECT    8    7    9   10   34                                             
CONECT    9    8                                                            
CONECT   10    8   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   10   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   40                                             
CONECT   24   23                                                            
CONECT   25   23   26   41                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34   40                                             
CONECT   33   32                                                            
CONECT   34   32    8   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   32   20   23                                                  
CONECT   41   25   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    6                                                            
CONECT   46    5   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   46                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Value	Source
5,7-Bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0,]dodecan-11-yl benzoic acid	Generator
5,7-Bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoic acid	Generator

Chemical Formula

C₃₉H₄₈O₁₁

Average Mass

692.8020 Da

Monoisotopic Mass

692.31966 Da

IUPAC Name

5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate

Traditional Name

5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate

CAS Registry Number

Not Available

SMILES

COC1CC(C(C)=C1C1(C)C(OC(=O)C2=CC=CC=C2)C2OCC3(C)C2C(C)(C(CC3OC(C)=O)OC(C)=O)C1CC(=O)OC)C1=COC=C1

InChI Identifier

InChI=1S/C39H48O11/c1-21-26(25-14-15-46-19-25)16-27(44-7)32(21)39(6)28(17-31(42)45-8)38(5)30(49-23(3)41)18-29(48-22(2)40)37(4)20-47-33(34(37)38)35(39)50-36(43)24-12-10-9-11-13-24/h9-15,19,26-30,33-35H,16-18,20H2,1-8H3

InChI Key

NWIXOXPDUYMPIX-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
Melia azedarach	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Tetracarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Methyl ester
Tetrahydrofuran
Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	5.23	ALOGPS
logP	4.16	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	136.8 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	179.49 m³·mol⁻¹	ChemAxon
Polarizability	73.34 Å³	ChemAxon
Number of Rings	6	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

73066442

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate (NP0265535)

MOL for NP0265535 (5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate)

3D MOL for NP0265535 (5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate)

3D SDF for NP0265535 (5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate)

3D-SDF for NP0265535 (5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate)

PDB for NP0265535 (5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate)

3D PDB for NP0265535 (5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate)

SMILES for NP0265535 (5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate)

INCHI for NP0265535 (5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate)

Structure for NP0265535 (5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate)

3D Structure for NP0265535 (5,7-bis(acetyloxy)-10-[3-(furan-3-yl)-5-methoxy-2-methylcyclopent-1-en-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.0⁴,¹²]dodecan-11-yl benzoate)