NP-MRD: Showing NP-Card for (1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate (NP0238635)

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Record Information

Version

2.0

Created at

2022-09-06 22:03:36 UTC

Updated at

2022-09-06 22:03:36 UTC

NP-MRD ID

NP0238635

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate

Description

(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2S,3S,5R,6R)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-3-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate is found in Guarea jamaicensis. Based on a literature review very few articles have been published on (1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2S,3S,5R,6R)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-3-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200032D          

 48 53  0  0  1  0            999 V2000
    0.5633   -3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -2.5469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588   -1.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584   -1.5571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5648   -2.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8884   -2.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2371   -3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.3314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5102   -1.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -0.3415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1370   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4934   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3979    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5222    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 24 23  1  6  0  0  0
 19 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
 27 47  1  0  0  0  0
 22 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -6.8476   -2.5598    2.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4220   -2.3745    2.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4665   -2.8836    3.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0483   -1.6294    1.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -1.4595    1.0873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4550   -0.0915    1.2666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808    0.5794    0.7710 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6166    1.9568    1.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8808    2.7051    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4384    2.8155    1.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707    1.7398    2.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4884    0.5663   -0.7082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7288    0.9539   -1.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7896    2.0611   -2.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0745    2.4673   -2.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376    2.7227   -2.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0655   -0.7551   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -1.7653   -0.3802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0429   -2.0706   -0.7177 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6188   -3.3922   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -3.3802   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2451   -1.8993   -0.1297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2860   -1.3243    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.1139   -0.2701 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9073    0.2063   -0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    0.5454   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    0.0832   -0.8009 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8063    0.7709   -0.9743 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4221    0.6542   -2.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5442    2.2784   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5709    2.9650    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    2.4116   -0.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6852    3.1002    0.9941 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902    3.8785    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5756    0.6929    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    0.2455   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    0.3707    0.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7725   -1.9312   -0.3371 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7940   -5.6101    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9044   -4.3116   -1.1410 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4805   -1.4006   -0.8361 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3280   -1.9671   -2.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4938   -1.7907    2.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8983   -2.4236    4.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5436    0.1086    1.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6209    3.4676    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3229    3.1811    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5921    2.0001    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317    3.2802    0.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627    2.3219    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    3.6711    1.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1830    2.4672    3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0253    1.9950   -3.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9519    2.1038   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0659   -1.1946   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -0.5963   -2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -2.7527   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -2.2360   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986   -3.4717    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -4.1874   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -3.7236   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -4.0279    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954   -1.9860    1.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -0.4141    1.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552    0.9751   -0.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    0.4596   -1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4273    0.0815   -2.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539    1.6513   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.3921    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5805    0.8262   -3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0195   -0.2142   -2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0688    1.5603   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702    2.4007   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3596    2.7628   -1.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    3.0448    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278    4.0192   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009    2.6741   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    5.6825    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422    4.5737    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7915    0.8746    2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525   -0.7939   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186    0.2080   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1676    0.9322    1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -1.4715    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058   -1.2371    1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -2.1179   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800   -6.2542    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3432   -5.3857    1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -6.1330   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
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 45102  1  0
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  5 52  1  1
  1 49  1  0
  1 50  1  0
  1 51  1  0
  7 53  1  6
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  0
M  END


  Mrv1652309072200032D          

 48 53  0  0  1  0            999 V2000
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    0.1370   -0.1416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4934   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.1221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3979    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0858   -0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6782    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    3.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    3.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5222    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
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 19 24  1  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 27 26  1  1  0  0  0
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 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
 27 47  1  0  0  0  0
 22 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0238635

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23CC[C@@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]42C)[C@H](OC(C)=O)O[C@H]1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O10/c1-20(39)44-26-17-24(32(47-23(4)42)48-31(26)34(7,8)43)25-11-16-38-19-37(25,38)15-12-27-35(9)14-13-29(45-21(2)40)33(5,6)28(35)18-30(36(27,38)10)46-22(3)41/h24-32,43H,11-19H2,1-10H3/t24-,25-,26+,27+,28-,29+,30+,31+,32+,35+,36-,37+,38+/m0/s1

> <INCHI_KEY>
MPASDPJKUNYWHF-OOJCZEHFSA-N

> <FORMULA>
C38H58O10

> <MOLECULAR_WEIGHT>
674.872

> <EXACT_MASS>
674.402998068

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
74.60052895150459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2S,3S,5R,6R)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-yl acetate

> <JCHEM_LOGP>
4.190414546999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.236304377993044

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1328404650658426

> <JCHEM_POLAR_SURFACE_AREA>
134.66000000000003

> <JCHEM_REFRACTIVITY>
173.29050000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2S,3S,5R,6R)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.052  -5.759   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.997  -4.544   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       3.522  -4.754   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.416  -3.117   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.109  -2.907   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.054  -4.122   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.580  -3.912   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.525  -5.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.309  -6.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.741  -4.182   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.470  -6.343   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.160  -2.485   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.686  -2.275   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.266  -0.848   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.321   0.368   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.792  -0.637   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.215  -1.269   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.689  -1.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.256  -0.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.172   1.215   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.102   2.079   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.318   1.134   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.311  -0.043   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.795  -0.314   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.788  -1.492   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.304  -1.221   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.827   0.228   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.343   0.499   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.820  -0.949   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.336  -0.678   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.852  -0.407   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.375   1.041   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.891   1.312   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.883   0.135   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.399   0.406   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.360  -1.314   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.382   2.218   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.852   3.664   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.714   2.992   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.866   1.947   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.873   3.125   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.357   2.854   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.365   4.031   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.888   5.479   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.895   6.657   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.404   5.750   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.834   1.405   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.841   2.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17    5   19                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   47                                             
CONECT   23   22   24                                                       
CONECT   24   23   19   22   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   47                                                  
CONECT   28   27   29   30   40                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   28   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   27   22   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(Acetyloxy)-15-[(2S,3S,5R,6R)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0,.0,.0,]octadecan-3-yl acetic acid	Generator

Chemical Formula

C₃₈H₅₈O₁₀

Average Mass

674.8720 Da

Monoisotopic Mass

674.40300 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@@H]([C@@H]2CC[C@]34C[C@]23CC[C@@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]42C)[C@H](OC(C)=O)O[C@H]1C(C)(C)O

InChI Identifier

InChI=1S/C38H58O10/c1-20(39)44-26-17-24(32(47-23(4)42)48-31(26)34(7,8)43)25-11-16-38-19-37(25,38)15-12-27-35(9)14-13-29(45-21(2)40)33(5,6)28(35)18-30(36(27,38)10)46-22(3)41/h24-32,43H,11-19H2,1-10H3/t24-,25-,26+,27+,28-,29+,30+,31+,32+,35+,36-,37+,38+/m0/s1

InChI Key

MPASDPJKUNYWHF-OOJCZEHFSA-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
Guarea jamaicensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid ester
Tetracarboxylic acid or derivatives
Oxane
Tertiary alcohol
Carboxylic acid ester
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Organic oxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	4.19	ChemAxon
pKa (Strongest Acidic)	14.24	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.66 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.29 m³·mol⁻¹	ChemAxon
Polarizability	74.6 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

163010949

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate (NP0238635)

MOL for NP0238635 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate)

3D MOL for NP0238635 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate)

3D SDF for NP0238635 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate)

3D-SDF for NP0238635 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate)

PDB for NP0238635 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate)

3D PDB for NP0238635 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate)

SMILES for NP0238635 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate)

INCHI for NP0238635 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate)

Structure for NP0238635 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate)

3D Structure for NP0238635 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2s,3s,5r,6r)-2,5-bis(acetyloxy)-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl acetate)