NP-MRD: Showing NP-Card for (1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate (NP0151942)

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Record Information

Version

2.0

Created at

2022-09-02 08:20:19 UTC

Updated at

2022-09-02 08:20:19 UTC

NP-MRD ID

NP0151942

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate

Description

Trigochinin E belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. Based on a literature review very few articles have been published on Trigochinin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210202D          

 56 61  0  0  1  0            999 V2000
    6.3915    0.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -0.1896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7446   -0.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675   -0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    0.4533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8201    1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    1.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    2.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    3.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    4.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    0.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -0.4422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0215   -1.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253   -1.0851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7262   -1.9291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3428   -2.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -3.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -2.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9284   -3.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -1.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -1.0757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2837   -0.6613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5738   -1.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    0.1806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6380    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -0.3712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1091   -1.9441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4605   -2.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -3.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -3.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -5.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -4.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -0.9588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2576   -1.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899   -2.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 41 40  1  1  0  0  0
 21 41  1  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 23 52  1  0  0  0  0
  4 52  1  0  0  0  0
 52 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
    1.1181   -3.2090   -2.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -2.8941   -1.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7128   -4.0274   -0.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4646   -1.5465   -1.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8242   -1.5683   -1.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887   -0.6510   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1677   -0.9361   -1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549    0.4519   -1.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -1.5201    0.2547 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2935   -0.6838    0.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -1.1086    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -2.3278    2.0652 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1740   -0.1694    2.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1388    1.1876    2.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0223    2.0198    2.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467    1.5113    3.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    0.1517    4.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1095   -0.6503    3.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -1.2215    0.8199 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1600   -1.3954    2.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    0.0207    0.2113 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6194    0.9085    0.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -0.4000   -1.2519 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7138    0.3234   -2.0038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6588    1.6953   -2.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5823   -2.3922    2.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4264   -3.7997    2.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7158   -1.9254    2.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8720    0.0683    4.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6388    0.7209    0.7118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7827    0.8203   -0.6463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1337    0.8923   -0.5312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9396    2.0085   -0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3624    3.0996   -0.7819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3666    1.8511   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9338    0.6124   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3067    0.4489   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1486    1.5456   -0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4161    1.5708    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1370   -1.7153    3.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9174   -0.7605    2.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2611   -0.2475   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7347   -0.5280    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2213    1.4708   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2367    3.6690   -0.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7676    3.9057   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741   -0.8685   -2.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847    3.3051   -2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8560    3.0670   -4.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2117    2.6395   -3.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
 38 40  1  0
 40 41  1  0
 41 32  1  0
 32 31  1  6
 31 29  1  0
 29 30  1  6
 29 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
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 49 50  1  0
 50 51  2  0
 29 24  1  0
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 25 26  1  0
 26 27  1  0
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 24 23  1  0
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 52 53  1  0
 53 54  1  0
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 54 56  2  0
 52  4  1  0
  4  5  1  1
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  4  9  1  0
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  9 19  1  0
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  2  1  2  3
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 30 81  1  0
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 49 98  1  0
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 51100  1  0
 24 77  1  6
 27 78  1  0
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 27 80  1  0
 23 76  1  1
 52101  1  6
 55102  1  0
 55103  1  0
 55104  1  0
  7 62  1  0
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  7 64  1  0
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  3 59  1  0
  3 60  1  0
  3 61  1  0
  1 57  1  0
  1 58  1  0
 33 84  1  6
 36 85  1  0
 36 86  1  0
 36 87  1  0
M  END


  Mrv1652309022210202D          

 56 61  0  0  1  0            999 V2000
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    5.5822    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388   -0.1896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7446   -0.6169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4675   -0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7387    0.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    0.4533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8201    1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    1.7391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6013    2.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    3.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    4.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    4.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4166    2.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7066    0.3270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    0.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083   -0.4422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0215   -1.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253   -1.0851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7262   -1.9291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3428   -2.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   -3.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936   -3.5453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -2.2227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9284   -3.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -1.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0290   -1.0757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2837   -0.6613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5738   -1.0817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1452   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8550   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    0.1806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6380    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5481   -0.3712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1091   -1.9441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4605   -2.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776   -3.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434   -3.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290   -3.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461   -4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -5.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3683   -4.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855   -3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -3.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -0.9588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2576   -1.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729   -1.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5899   -2.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  6  0  0  0
 23 21  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 41 40  1  1  0  0  0
 21 41  1  0  0  0  0
 32 41  1  0  0  0  0
 32 42  1  0  0  0  0
 29 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
 23 52  1  0  0  0  0
  4 52  1  0  0  0  0
 52 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0151942

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@H]2[C@@]3(O[C@@](C)([C@H]3OC(=O)C3=CC=CC=C3)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@](OC(C)=O)([C@@H](OC(=O)C4=CC=CC=C4)[C@@H](C)[C@]23O)C(C)=C)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H48O14/c1-21(2)41(55-27(8)46)33(53-36(47)28-16-12-10-13-17-28)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-37(48)29-18-14-11-15-19-29)39(9,56-42)34(51-25(6)44)31(40)35(41)52-26(7)45/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1

> <INCHI_KEY>
PBZPORJXTWDATQ-CXQXIBKHSA-N

> <FORMULA>
C42H48O14

> <MOLECULAR_WEIGHT>
776.832

> <EXACT_MASS>
776.304406226

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.81429331240741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-8-yl benzoate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.567120443666667

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.818496708757305

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3155895395895545

> <JCHEM_POLAR_SURFACE_AREA>
187.25999999999996

> <JCHEM_REFRACTIVITY>
192.64709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-8-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      11.931   0.506   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.420   0.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.924   2.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.406  -0.354   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.723  -1.151   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.073  -0.409   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.390  -1.207   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      12.579   1.045   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.441   0.846   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.997   2.282   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.032   3.482   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.511   3.246   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.589   4.918   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.624   6.118   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.181   7.554   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.703   7.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.668   6.590   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.111   5.154   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.919   0.610   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.954   1.811   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.362  -0.825   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.640  -2.186   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.327  -2.025   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.956  -3.601   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       8.107  -4.624   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.796  -6.132   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.947  -7.155   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.335  -6.618   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.452  -4.149   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.466  -5.689   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.200  -2.641   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.787  -2.008   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.396  -1.234   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.071  -2.019   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.271  -1.264   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.596  -2.049   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.288   0.276   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.387   0.337   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.191   1.308   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.920   0.650   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.757  -0.693   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.937  -3.629   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.726  -4.580   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.945  -6.105   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.374  -6.678   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.734  -7.056   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.953  -8.581   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.742  -9.532   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.688  -8.960   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.906  -7.435   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.305  -6.484   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.849  -1.790   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.814  -2.990   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      11.336  -2.754   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.893  -1.318   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.301  -3.954   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9   52                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   41                                             
CONECT   22   21                                                            
CONECT   23   21   24   52                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31   42                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   41   42                                             
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   21   32                                                  
CONECT   42   32   29   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   23    4   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₈O₁₄

Average Mass

776.8320 Da

Monoisotopic Mass

776.30441 Da

IUPAC Name

(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0^{1,5}.0^{6,11}]pentadecan-8-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@H]2[C@@]3(O[C@@](C)([C@H]3OC(=O)C3=CC=CC=C3)[C@@H](OC(C)=O)[C@H]3[C@@H](OC(C)=O)[C@@](OC(C)=O)([C@@H](OC(=O)C4=CC=CC=C4)[C@@H](C)[C@]23O)C(C)=C)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C42H48O14/c1-21(2)41(55-27(8)46)33(53-36(47)28-16-12-10-13-17-28)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-37(48)29-18-14-11-15-19-29)39(9,56-42)34(51-25(6)44)31(40)35(41)52-26(7)45/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1

InChI Key

PBZPORJXTWDATQ-CXQXIBKHSA-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 hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Daphnane diterpenoid
Diterpenoid
Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Oxepane
Benzenoid
Cyclitol or derivatives
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Oxetane
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxacycle
Dialkyl ether
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

diterpenoid (CHEBI:69181 )

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	3.94	ALOGPS
logP	4.57	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.82	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	187.26 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	192.65 m³·mol⁻¹	ChemAxon
Polarizability	78.81 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

34524865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46854799

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate (NP0151942)

MOL for NP0151942 ((1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate)

3D MOL for NP0151942 ((1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate)

3D SDF for NP0151942 ((1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate)

3D-SDF for NP0151942 ((1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate)

PDB for NP0151942 ((1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate)

3D PDB for NP0151942 ((1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate)

SMILES for NP0151942 ((1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate)

INCHI for NP0151942 ((1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate)

Structure for NP0151942 ((1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate)

3D Structure for NP0151942 ((1r,2s,3s,5s,6r,7r,8s,9s,10r,11s,12s,13r,15r)-2,9,10,12-tetrakis(acetyloxy)-15-(benzoyloxy)-6-hydroxy-3,7,13-trimethyl-9-(prop-1-en-2-yl)-14-oxatetracyclo[11.1.1.0¹,⁵.0⁶,¹¹]pentadecan-8-yl benzoate)