NP-MRD: Showing NP-Card for (1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(3r,5r,6r)-5-(acetyloxy)-6-[2-(acetyloxy)propan-2-yl]oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate (NP0237284)

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Record Information

Version

2.0

Created at

2022-09-06 20:23:02 UTC

Updated at

2022-09-06 20:23:02 UTC

NP-MRD ID

NP0237284

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062222232D          

 52 58  0  0  1  0            999 V2000
   -2.3147    0.1970    0.0000 C   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
   -3.6383   -0.3415    0.0000 O   0  0  0  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
   -1.6929   -1.3314    0.0000 C   0  0  2  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  2  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
    6.0858   -0.7037    0.0000 O   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
    7.4585    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101   -0.4133    0.0000 C   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
    2.8949    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    3.5660    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
   -0.0584   -1.5571    0.0000 C   0  0  0  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
   -2.5397   -2.2405    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
   -2.3947   -3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -3.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -2.5212    0.0000 O   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  6  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  6  0  0  0
  8 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 16 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  1  0  0  0
  7 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   -6.3730   -4.3075   -1.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3151   -2.8667   -2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5603   -2.3657   -3.3903 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2116   -0.4300    0.3455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9824   -1.2685    0.6131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8627   -1.5514    2.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -1.7143    2.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111   -0.9187    1.2584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1384    0.4739    1.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.6333    0.2357 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2745   -0.4359   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -0.2055   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692   -0.4352   -0.3165 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5101   -0.6135   -0.7640 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7766   -1.8507   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596    0.5756   -1.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853    0.5444   -2.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721    0.1316   -1.0180 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2434    1.1881   -0.9473 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5693    1.0598   -1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0041   -0.0660   -1.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4455    2.2130   -1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016    3.4593   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8860    4.5429   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2206    4.3514   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6868    3.1001   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5973   -1.4274    0.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2094   -2.6837   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8083    0.0559   -0.4581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0315    1.5165   -0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4097    2.0129   -1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1627    1.8976    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9562    4.2021   -0.6078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3771   -4.8136   -2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1915   -1.8322   -2.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3908   -0.1805   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1836   -0.7208    2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922   -1.9988    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8270   -0.4249   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3082    2.6795   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6012    2.6592   -2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6220    1.2404   -2.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7705    2.3456    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8063    2.6935   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6118    5.3552   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0891    5.0218    1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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  7 43  1  0
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  7  8  1  0
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 29 30  2  0
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 38 40  2  0
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 41 42  1  6
 45  5  1  0
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 41 16  1  0
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 30 25  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  5 56  1  6
  6 57  1  0
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  7 59  1  1
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 51110  1  0
 51111  1  0
 51112  1  0
  8 60  1  6
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 29 83  1  0
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 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
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 35 92  1  0
 35 93  1  0
 36 94  1  1
 39 95  1  0
 39 96  1  0
 39 97  1  0
 42 98  1  0
 42 99  1  0
 42100  1  0
M  END


  Mrv1652309062222232D          

 52 58  0  0  1  0            999 V2000
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   -2.8211   -0.4543    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
   -2.5102   -1.2185    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
   -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  2  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
    6.0858   -0.7037    0.0000 O   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
    7.4585    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025    0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222   -0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101   -0.4133    0.0000 C   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
    2.8949    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    3.5660    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
   -0.0584   -1.5571    0.0000 C   0  0  0  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
   -2.5397   -2.2405    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
   -2.3947   -3.3982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2120   -3.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -3.9367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -2.5212    0.0000 O   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  6  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  1  6  0  0  0
  8 13  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 16 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  1  0  0  0
  7 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0237284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@@H](CO[C@H]1C(C)(C)OC(C)=O)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(=O)C4=CC=CC=C4)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]31C

> <INCHI_IDENTIFIER>
InChI=1S/C43H60O9/c1-25(44)49-31-21-29(23-48-36(31)39(6,7)52-27(3)46)30-15-20-43-24-42(30,43)19-16-32-40(8)18-17-34(51-37(47)28-13-11-10-12-14-28)38(4,5)33(40)22-35(41(32,43)9)50-26(2)45/h10-14,29-36H,15-24H2,1-9H3/t29-,30-,31+,32+,33-,34+,35+,36+,40+,41-,42+,43+/m0/s1

> <INCHI_KEY>
KSTCHDDXPOBBGN-MUWKAWBXSA-N

> <FORMULA>
C43H60O9

> <MOLECULAR_WEIGHT>
720.944

> <EXACT_MASS>
720.423733512

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
80.6555446535651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
6.723163659999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.182339677594419

> <JCHEM_POLAR_SURFACE_AREA>
114.43

> <JCHEM_REFRACTIVITY>
192.87590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.321   0.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.266  -0.848   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.792  -0.637   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.686  -2.275   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.160  -2.485   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.215  -1.269   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.689  -1.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.256  -0.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.172   1.215   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.102   2.079   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.318   1.134   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.311  -0.043   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.795  -0.314   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.788  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.304  -1.221   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.827   0.228   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.343   0.499   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.820  -0.949   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.336  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.852  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.375   1.041   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.891   1.312   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.883   0.135   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.360  -1.314   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      13.399   0.406   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.923   1.854   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.439   2.125   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.431   0.948   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.908  -0.500   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.392  -0.771   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.382   2.218   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.852   3.664   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.714   2.992   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.866   1.947   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.873   3.125   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.357   2.854   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.365   4.031   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.888   5.479   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.404   5.750   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.895   6.657   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.834   1.405   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.841   2.583   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.109  -2.907   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.054  -4.122   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.580  -3.912   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.525  -5.127   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.741  -4.182   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.309  -6.073   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.470  -6.343   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -5.996  -6.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.941  -7.348   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.576  -4.706   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   45                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   41                                             
CONECT   12   11   13                                                       
CONECT   13   12    8   11   14                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   41                                                  
CONECT   17   16   18   19   34                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   21   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   17   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   16   11   42                                             
CONECT   42   41                                                            
CONECT   43    7   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    5   46                                                  
CONECT   46   45   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₃H₆₀O₉

Average Mass

720.9440 Da

Monoisotopic Mass

720.42373 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@@H](CO[C@H]1C(C)(C)OC(C)=O)[C@@H]1CC[C@]23C[C@]12CC[C@@H]1[C@@]2(C)CC[C@@H](OC(=O)C4=CC=CC=C4)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]31C

InChI Identifier

InChI=1S/C43H60O9/c1-25(44)49-31-21-29(23-48-36(31)39(6,7)52-27(3)46)30-15-20-43-24-42(30,43)19-16-32-40(8)18-17-34(51-37(47)28-13-11-10-12-14-28)38(4,5)33(40)22-35(41(32,43)9)50-26(2)45/h10-14,29-36H,15-24H2,1-9H3/t29-,30-,31+,32+,33-,34+,35+,36+,40+,41-,42+,43+/m0/s1

InChI Key

KSTCHDDXPOBBGN-MUWKAWBXSA-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

Not Available

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
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Oxane
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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

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

163065910

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)-3-(acetyloxy)-15-[(3r,5r,6r)-5-(acetyloxy)-6-[2-(acetyloxy)propan-2-yl]oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate (NP0237284)

MOL for NP0237284 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(3r,5r,6r)-5-(acetyloxy)-6-[2-(acetyloxy)propan-2-yl]oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

3D MOL for NP0237284 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(3r,5r,6r)-5-(acetyloxy)-6-[2-(acetyloxy)propan-2-yl]oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

3D SDF for NP0237284 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(3r,5r,6r)-5-(acetyloxy)-6-[2-(acetyloxy)propan-2-yl]oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

3D-SDF for NP0237284 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(3r,5r,6r)-5-(acetyloxy)-6-[2-(acetyloxy)propan-2-yl]oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

PDB for NP0237284 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(3r,5r,6r)-5-(acetyloxy)-6-[2-(acetyloxy)propan-2-yl]oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

3D PDB for NP0237284 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(3r,5r,6r)-5-(acetyloxy)-6-[2-(acetyloxy)propan-2-yl]oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

SMILES for NP0237284 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(3r,5r,6r)-5-(acetyloxy)-6-[2-(acetyloxy)propan-2-yl]oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

INCHI for NP0237284 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(3r,5r,6r)-5-(acetyloxy)-6-[2-(acetyloxy)propan-2-yl]oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

Structure for NP0237284 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(3r,5r,6r)-5-(acetyloxy)-6-[2-(acetyloxy)propan-2-yl]oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

3D Structure for NP0237284 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(3r,5r,6r)-5-(acetyloxy)-6-[2-(acetyloxy)propan-2-yl]oxan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)