NP-MRD: Showing NP-Card for (1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate (NP0313115)

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Record Information

Version

2.0

Created at

2022-09-11 10:26:33 UTC

Updated at

2022-09-11 10:26:33 UTC

NP-MRD ID

NP0313115

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate

Description

(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-7-yl acetate 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)-15-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-7-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112212262D          

 48 53  0  0  1  0            999 V2000
   -3.8338   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7056   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -1.2185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8211   -0.4543    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
   -1.3820   -2.0955    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  2  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
    0.1370   -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  2  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
    1.8313    4.3420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2994    4.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    5.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    4.4872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9237    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.8565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9873    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    3.0805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4267    2.4498    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  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 11 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  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  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  1  0  0  0
 34 47  1  0  0  0  0
 19 47  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END

     RDKit          3D

110115  0  0  0  0  0  0  0  0999 V2000
    8.2805    1.6779   -1.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8522    0.6805   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7789   -0.3905   -0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    0.6300   -0.8415 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7369    1.7310   -1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678   -0.6688   -1.3956 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0505   -0.6285   -2.7842 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -0.8693   -1.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1954   -0.9124    0.3774 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0355   -2.0923    0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -1.1965    0.7971 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7323   -2.2325    0.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4812   -0.7373    0.2398 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1260   -0.1897   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7889   -0.1386    0.4393 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9488    1.1485    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7408    1.6447    1.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317    1.3972    1.0276 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6634    2.2076    1.2607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2735    2.1033    2.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2470    3.6857    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132    4.6017    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6100    4.2025    0.3087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7168    4.9451   -0.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7514    5.8331   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204    6.6344   -2.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308    5.9803   -0.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358    2.7294    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618    2.6028   -1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8959    2.1419    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5389    1.9675    0.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6762    0.5524   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -0.4660    0.5315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9759   -1.6865   -0.1299 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2721   -6.1652   -1.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2258   -3.6661   -2.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6599   -0.0962    0.9946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4996   -0.6970    2.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4828   -1.3859   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4388   -1.5070   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8188   -0.0204   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3486   -4.3536   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 90  1  0
 31 91  1  0
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 33 95  1  0
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 39100  1  0
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 41102  1  1
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 43104  1  6
 44105  1  0
 45106  1  6
 46107  1  0
 48108  1  0
 48109  1  0
 48110  1  0
M  END


  Mrv1652309112212262D          

 48 53  0  0  1  0            999 V2000
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    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  2  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
    1.8313    4.3420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6434    4.4872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9237    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.8565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9873    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    3.0805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4267    2.4498    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  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11  9  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  6  0  0  0
 11 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  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  0  0  0  0
 29 31  1  0  0  0  0
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 20 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  1  0  0  0
 34 47  1  0  0  0  0
 19 47  1  0  0  0  0
 14 47  1  0  0  0  0
 47 48  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0313115

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O10/c1-19(2)29(42)23(41)15-20(3)22-9-14-38-18-37(22,38)13-10-25-35(7)12-11-27(46-21(4)40)34(5,6)26(35)16-28(36(25,38)8)48-33-32(45)31(44)30(43)24(17-39)47-33/h20,22-33,39,41-45H,1,9-18H2,2-8H3/t20-,22-,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,35+,36-,37+,38+/m0/s1

> <INCHI_KEY>
JATVAKFDFYKBLA-IOWWTPHESA-N

> <FORMULA>
C38H62O10

> <MOLECULAR_WEIGHT>
678.904

> <EXACT_MASS>
678.434298196

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
74.98663501381444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl acetate

> <JCHEM_LOGP>
2.7393600733333345

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.052527795002025

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.190045606710889

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440583876

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
176.91800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5R,7R,10S,11R,14R,15S)-15-[(2S,4R,5R)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-7-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.156  -3.280   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.631  -3.490   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.051  -4.917   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.686  -2.275   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.266  -0.848   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.160  -2.485   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.580  -3.912   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.215  -1.269   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.689  -1.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.109  -2.907   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.256  -0.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.172   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.102   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.318   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.311  -0.043   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.795  -0.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.788  -1.492   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.304  -1.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.827   0.228   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.343   0.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.820  -0.949   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.336  -0.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.852  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.375   1.041   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.891   1.312   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.883   0.135   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.399   0.406   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.360  -1.314   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.382   2.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.852   3.664   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.714   2.992   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.866   1.947   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.873   3.125   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.357   2.854   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.365   4.031   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.888   5.479   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.895   6.657   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.418   8.105   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.426   9.282   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.949  10.731   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.934   8.376   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.458   9.824   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       5.927   7.199   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.443   7.470   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.404   5.750   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.397   4.573   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    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   47                                             
CONECT   15   14   16                                                       
CONECT   16   15   11   14   17                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   47                                                  
CONECT   20   19   21   22   32                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
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   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   20   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   47                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   36   46                                                  
CONECT   46   45                                                            
CONECT   47   34   19   14   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)-15-[(2S,4R,5R)-4,5-Dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0,.0,.0,]octadecan-7-yl acetic acid	Generator

Chemical Formula

C₃₈H₆₂O₁₀

Average Mass

678.9040 Da

Monoisotopic Mass

678.43430 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C38H62O10/c1-19(2)29(42)23(41)15-20(3)22-9-14-38-18-37(22,38)13-10-25-35(7)12-11-27(46-21(4)40)34(5,6)26(35)16-28(36(25,38)8)48-33-32(45)31(44)30(43)24(17-39)47-33/h20,22-33,39,41-45H,1,9-18H2,2-8H3/t20-,22-,23+,24+,25+,26-,27+,28+,29+,30+,31-,32+,33-,35+,36-,37+,38+/m0/s1

InChI Key

JATVAKFDFYKBLA-IOWWTPHESA-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
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Primary alcohol
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	2.74	ChemAxon
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	176.92 m³·mol⁻¹	ChemAxon
Polarizability	74.99 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

8755786

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10580406

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)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate (NP0313115)

MOL for NP0313115 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

3D MOL for NP0313115 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

3D SDF for NP0313115 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

3D-SDF for NP0313115 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

PDB for NP0313115 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

3D PDB for NP0313115 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

SMILES for NP0313115 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

INCHI for NP0313115 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

Structure for NP0313115 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)

3D Structure for NP0313115 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-15-[(2s,4r,5r)-4,5-dihydroxy-6-methylhept-6-en-2-yl]-2,6,6,10-tetramethyl-3-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl acetate)