NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0171556)

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Record Information

Version

2.0

Created at

2022-09-03 08:07:14 UTC

Updated at

2022-09-03 08:07:14 UTC

NP-MRD ID

NP0171556

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

Description

[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 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 [(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032210072D          

 51 57  0  0  1  0            999 V2000
    1.3282   -6.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -5.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -5.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -4.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -3.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5510   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0584    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1615    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.4267   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 13 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 37  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 30 44  1  0  0  0  0
 10 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  6  0  0  0
  8 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
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    7.4883    0.8319   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7595   -1.3979    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6560    1.5120    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6226    4.0342   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2422    3.1134   -1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8775    2.3138   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    4.5046    1.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9564    4.7651    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    3.8249    2.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -0.9119   -2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    0.3622   -2.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131   -1.2352   -2.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    2.8378    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846    1.2537    2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636    2.9119   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5172    3.2005    1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220    5.0931    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674    5.4057   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
 35 34  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 34 33  1  0
 33 32  1  0
 32 31  1  0
 30 31  1  6
 30 29  1  0
 28 29  1  1
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 23  1  0
 23 24  1  6
 23 22  1  0
 22 21  1  0
 21 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 13  1  0
 13 14  1  0
 13 15  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 50  1  0
 50 51  1  0
 50 48  1  0
 48 49  1  0
 48 46  1  0
 46 47  1  0
 10 44  1  0
 44 45  1  6
 41 39  1  0
 28 33  1  0
 44 25  1  0
 28 30  1  0
 12 23  1  0
 46  8  1  0
 44 30  1  0
 35 93  1  0
 35 94  1  0
 35 95  1  0
 34 92  1  1
 36 96  1  0
 36 97  1  0
 37 98  1  6
 38 99  1  0
 39100  1  1
 42101  1  0
 42102  1  0
 42103  1  0
 43104  1  0
 43105  1  0
 43106  1  0
 33 91  1  6
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 29 85  1  0
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 27 83  1  0
 27 84  1  0
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 24 79  1  0
 22 75  1  0
 22 76  1  0
 21 73  1  0
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 16 69  1  6
 19 70  1  0
 19 71  1  0
 19 72  1  0
 14 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
 12 62  1  1
 11 60  1  0
 11 61  1  0
 10 59  1  6
  8 58  1  6
  6 57  1  6
  5 55  1  0
  5 56  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 50114  1  1
 51115  1  0
 48112  1  6
 49113  1  0
 46110  1  1
 47111  1  0
 45107  1  0
 45108  1  0
 45109  1  0
M  END


  Mrv1652309032210072D          

 51 57  0  0  1  0            999 V2000
    1.3282   -6.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -5.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358   -5.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797   -4.9236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -4.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -3.5170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5510   -2.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -2.1103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8025   -1.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1464   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782   -0.2182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4904   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063   -1.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8343    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.5577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1176    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3055    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7737    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5906   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3693    1.6179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0584    2.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    2.1564    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3820    2.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102    2.0435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1615    1.5372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2744    2.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627    2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    3.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222   -0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4267   -1.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9873   -3.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434   -3.6622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9237   -4.4381    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
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  1  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 39 37  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 30 44  1  0  0  0  0
 10 44  1  0  0  0  0
 25 44  1  0  0  0  0
 44 45  1  6  0  0  0
  8 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
  6 50  1  0  0  0  0
 50 51  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0171556

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@H](O)[C@H]1OC1(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](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O11/c1-20(16-24(43)33-36(6,7)51-33)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(48-22(3)42)35(4,5)27(37)17-29(38(26,40)9)50-34-32(46)31(45)30(44)25(49-34)18-47-21(2)41/h20,23-34,43-46H,10-19H2,1-9H3/t20-,23+,24+,25-,26-,27+,28-,29-,30-,31+,32-,33-,34+,37-,38+,39-,40-/m1/s1

> <INCHI_KEY>
BWLUFHQYKRKBLP-QQMWFVBVSA-N

> <FORMULA>
C40H64O11

> <MOLECULAR_WEIGHT>
720.941

> <EXACT_MASS>
720.444862881

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
79.37517803377227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.374627642

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.167077506168358

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.206550109392854

> <JCHEM_PKA_STRONGEST_BASIC>
-3.193033924992571

> <JCHEM_POLAR_SURFACE_AREA>
164.51

> <JCHEM_REFRACTIVITY>
184.464

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0^{1,14}.0^{2,11}.0^{5,10}]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.479 -11.816   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.956 -10.368   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.440 -10.097   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.949  -9.191   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.426  -7.742   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.418  -6.565   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.895  -5.117   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.888  -3.939   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.365  -2.491   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.357  -1.314   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.873  -1.585   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.866  -0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.382  -0.678   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.852  -2.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.714  -1.452   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.375   0.499   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.891   0.228   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.883   1.405   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.360   2.854   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      13.399   1.134   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.852   1.947   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.336   2.218   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.343   1.041   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.820   2.489   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.827   1.312   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.304   2.761   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.788   3.032   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.795   1.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.311   1.583   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.318   0.406   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.102  -0.539   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.172   0.325   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.256   1.804   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.689   3.020   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.109   4.447   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.215   2.809   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.160   4.025   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.580   5.452   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.686   3.815   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.901   2.869   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -6.112   4.395   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -7.584   4.849   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.189   5.933   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.834   0.135   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.841  -1.043   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.404  -4.210   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.397  -3.033   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       5.927  -5.659   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.443  -5.930   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.934  -6.836   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.458  -8.284   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                                                       
CONECT    6    5    7   50                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   46                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   12   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   44                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   33                                             
CONECT   29   28   30                                                       
CONECT   30   29   28   31   44                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39   41                                                       
CONECT   41   40   39   42   43                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   30   10   25   45                                             
CONECT   45   44                                                            
CONECT   46    8   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    6   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6R)-6-{[(1S,2R,3R,5R,7R,10S,11R,14R,15S)-7-(acetyloxy)-15-[(2R,4S)-4-[(2R)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0,.0,.0,]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetic acid	Generator

Chemical Formula

C₄₀H₆₄O₁₁

Average Mass

720.9410 Da

Monoisotopic Mass

720.44486 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@H](O)[C@H]1OC1(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](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)[C@@]31C

InChI Identifier

InChI=1S/C40H64O11/c1-20(16-24(43)33-36(6,7)51-33)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(48-22(3)42)35(4,5)27(37)17-29(38(26,40)9)50-34-32(46)31(45)30(44)25(49-34)18-47-21(2)41/h20,23-34,43-46H,10-19H2,1-9H3/t20-,23+,24+,25-,26-,27+,28-,29-,30-,31+,32-,33-,34+,37-,38+,39-,40-/m1/s1

InChI Key

BWLUFHQYKRKBLP-QQMWFVBVSA-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
Cholane-skeleton
Steroid ester
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Carboxylic acid ester
Secondary alcohol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Acetal
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Organic oxide
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	3.85	ALOGPS
logP	3.37	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	164.51 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	184.46 m³·mol⁻¹	ChemAxon
Polarizability	79.38 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163014639

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate (NP0171556)

MOL for NP0171556 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D MOL for NP0171556 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D SDF for NP0171556 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D-SDF for NP0171556 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

PDB for NP0171556 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D PDB for NP0171556 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

SMILES for NP0171556 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

INCHI for NP0171556 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

Structure for NP0171556 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)

3D Structure for NP0171556 ([(2r,3s,4s,5r,6r)-6-{[(1s,2r,3r,5r,7r,10s,11r,14r,15s)-7-(acetyloxy)-15-[(2r,4s)-4-[(2r)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl acetate)