NP-MRD: Showing NP-Card for (1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2s,3r,5s)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate (NP0153206)

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Record Information

Version

2.0

Created at

2022-09-02 09:49:26 UTC

Updated at

2022-09-02 09:49:26 UTC

NP-MRD ID

NP0153206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-(acetyloxy)-15-[(2S,3R,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-7-yl benzoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. Based on a literature review very few articles have been published on (1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-(acetyloxy)-15-[(2S,3R,5S)-5-[(1S)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]Octadecan-7-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022211492D          

 47 53  0  0  1  0            999 V2000
    1.5510   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.2555    0.0000 O   0  0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -0.1684    0.0000 C   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  1  0  0  0  0  0  0  0  0  0
   -1.1939    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.3670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2667    2.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4643    3.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332    2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    2.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6359    2.6907    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 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
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  1  6  0  0  0
 30 46  1  0  0  0  0
  5 46  1  0  0  0  0
 25 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
    0.8704   -5.7149    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -4.5930    0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300   -4.8153   -0.7196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519   -3.2987    0.6179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901   -2.1816   -0.1882 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1686   -1.4028    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -0.1142    0.1345 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1051    0.0302   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -1.1692   -0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7163   -0.0092    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    1.3146   -0.7112 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5070    1.9483    0.0355 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    2.1289   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0530    1.7018   -1.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    2.7915    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0440    2.9879   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880    3.6211    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6433    4.0683    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    3.8639    2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4084    3.2376    1.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4308    2.2871   -1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    1.9018   -0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    0.3798   -1.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2454   -0.0440   -2.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    0.0804   -0.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6425    0.8961   -1.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0359    0.4763   -1.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -0.7130   -0.3946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8398   -0.6590    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2558   -1.5899    0.0661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7883   -3.0178    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881   -2.8862    0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -1.6177   -0.7832 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8153   -1.1820   -0.7129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3347   -0.7235    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7132   -0.3392    0.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.1397    1.9467    2.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4660    2.7162    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4507    2.0822    2.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3010   -0.0749   -1.5681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3396   -0.4032   -2.9314 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -1.3782   -0.6569 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2508   -1.8346   -2.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4047    3.1179    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9542   -1.2719   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  8 10  1  0
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 21 22  1  0
 22 23  1  0
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 23 25  1  0
 25 26  1  0
 26 27  1  0
 28 27  1  6
 28 29  1  0
 30 29  1  1
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 43  1  0
 43 44  1  0
 44 45  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 30 46  1  0
 46 47  1  6
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 46  5  1  0
 20 15  1  0
 23  7  1  0
 46 25  1  0
 30 28  1  0
 44 34  1  0
 33 28  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  5 51  1  6
  6 52  1  0
  6 53  1  0
  7 54  1  1
  9 55  1  0
  9 56  1  0
  9 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  6
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  1
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 29 79  1  0
 29 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  6
 34 86  1  6
 35 87  1  0
 35 88  1  0
 36 89  1  6
 44 99  1  6
 45100  1  0
 37 90  1  1
 38 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 47101  1  0
 47102  1  0
 47103  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
M  END


  Mrv1652309022211492D          

 47 53  0  0  1  0            999 V2000
    1.5510   -2.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949   -2.2555    0.0000 O   0  0  0  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7101    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2707   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4585   -0.1684    0.0000 C   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  1  0  0  0  0  0  0  0  0  0
   -1.1939    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742    2.3670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2667    2.5963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4643    3.3973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615    2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    1.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332    2.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    2.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    2.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6359    2.6907    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 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
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 34 44  1  0  0  0  0
 44 45  1  6  0  0  0
 30 46  1  0  0  0  0
  5 46  1  0  0  0  0
 25 46  1  0  0  0  0
 46 47  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0153206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](CC[C@]2(C)[C@H]2CC[C@]34C[C@]3(CC[C@H]4[C@H]3C[C@H](O[C@@H]3O)[C@H](O)C(C)(C)O)[C@]12C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O8/c1-22(40)45-30-20-28-34(2,3)29(47-32(42)23-11-9-8-10-12-23)15-16-36(28,6)27-14-17-38-21-39(38,37(27,30)7)18-13-25(38)24-19-26(46-33(24)43)31(41)35(4,5)44/h8-12,24-31,33,41,43-44H,13-21H2,1-7H3/t24-,25+,26+,27-,28+,29-,30-,31+,33+,36-,37+,38-,39-/m1/s1

> <INCHI_KEY>
ATINGFMQHJZPDU-MPBPIJMGSA-N

> <FORMULA>
C39H56O8

> <MOLECULAR_WEIGHT>
652.869

> <EXACT_MASS>
652.397518763

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.10287593352848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
5.362338164666667

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.111341510481463

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.112085874588649

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1256174197927526

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
175.65800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.46e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 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       2.895  -5.117   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.888  -3.939   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.404  -4.210   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.365  -2.491   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.357  -1.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.873  -1.585   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.866  -0.407   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.382  -0.678   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.852  -2.124   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.714  -1.452   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.375   0.499   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.891   0.228   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.883   1.405   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.360   2.854   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.399   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.392   2.311   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.908   2.040   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.431   0.592   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.439  -0.585   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.923  -0.314   0.000  0.00  0.00           C+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      -2.229   2.970   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.752   4.418   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.231   4.846   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.600   6.342   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.341   3.779   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.452   2.712   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.409   4.890   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.274   2.669   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.536   5.364   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.261   4.499   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.187   5.023   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.834   0.135   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.841  -1.043   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   11   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    7   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26   46                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   33                                             
CONECT   29   28   30                                                       
CONECT   30   29   28   31   46                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   44                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   36   44                                                       
CONECT   44   43   34   45                                                  
CONECT   45   44                                                            
CONECT   46   30    5   25   47                                             
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₉H₅₆O₈

Average Mass

652.8690 Da

Monoisotopic Mass

652.39752 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1C[C@H]2C(C)(C)[C@@H](CC[C@]2(C)[C@H]2CC[C@]34C[C@]3(CC[C@H]4[C@H]3C[C@H](O[C@@H]3O)[C@H](O)C(C)(C)O)[C@]12C)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C39H56O8/c1-22(40)45-30-20-28-34(2,3)29(47-32(42)23-11-9-8-10-12-23)15-16-36(28,6)27-14-17-38-21-39(38,37(27,30)7)18-13-25(38)24-19-26(46-33(24)43)31(41)35(4,5)44/h8-12,24-31,33,41,43-44H,13-21H2,1-7H3/t24-,25+,26+,27-,28+,29-,30-,31+,33+,36-,37+,38-,39-/m1/s1

InChI Key

ATINGFMQHJZPDU-MPBPIJMGSA-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 limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
1,2-diol
Carboxylic acid ester
Hemiacetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.04	ALOGPS
logP	5.36	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	175.66 m³·mol⁻¹	ChemAxon
Polarizability	74.1 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

162976011

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2s,3r,5s)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate (NP0153206)

MOL for NP0153206 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2s,3r,5s)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

3D MOL for NP0153206 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2s,3r,5s)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

3D SDF for NP0153206 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2s,3r,5s)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

3D-SDF for NP0153206 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2s,3r,5s)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

PDB for NP0153206 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2s,3r,5s)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

3D PDB for NP0153206 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2s,3r,5s)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

SMILES for NP0153206 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2s,3r,5s)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

INCHI for NP0153206 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2s,3r,5s)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

Structure for NP0153206 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2s,3r,5s)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

3D Structure for NP0153206 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2s,3r,5s)-5-[(1s)-1,2-dihydroxy-2-methylpropyl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)