NP-MRD: Showing NP-Card for (1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate (NP0328901)

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Record Information

Version

2.0

Created at

2022-09-12 12:46:42 UTC

Updated at

2022-09-12 12:46:42 UTC

NP-MRD ID

NP0328901

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-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-[(2R,3R,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-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-[(2R,3R,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-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


  Mrv1652309122214462D          

 46 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  2  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
   -3.0677    2.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    3.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    3.9606    0.0000 C   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  1  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
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 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  6  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
 30 45  1  0  0  0  0
  5 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END

     RDKit          3D

100107  0  0  0  0  0  0  0  0999 V2000
    0.0043    3.0285    4.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    3.1025    3.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    4.2064    2.6767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269    1.9782    2.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9466    1.9860    1.0375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2588    1.2985    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6999    0.8130   -0.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1608    0.9851   -0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902    0.4900    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5791    0.0294   -1.6506 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.7907   -1.9108   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2748   -3.7652    0.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9770   -2.9412   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000   -1.9957   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.6502   -2.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    0.1791   -2.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183    1.1462   -1.5216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8997    2.5009   -2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    0.7281   -1.0791 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6335    0.6944   -2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7736   -0.1379   -1.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -0.1317   -0.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0732   -0.8696    0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0365    1.2191    1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.3526    1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    0.1041    0.3691 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4571   -0.8447   -0.1015 C   0  0  1  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
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  6  7  1  0
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 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
 45  5  1  0
 20 15  1  0
 23  7  1  0
 45 25  1  0
 30 28  1  0
 43 34  1  0
 39 37  1  0
 33 28  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  5 50  1  6
  6 51  1  0
  6 52  1  0
  7 53  1  1
  9 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  6
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 25 73  1  1
 26 74  1  0
 26 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 29 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  6
 34 85  1  6
 35 86  1  0
 35 87  1  0
 36 88  1  1
 43 96  1  6
 44 97  1  0
 37 89  1  1
 40 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 46 98  1  0
 46 99  1  0
 46100  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  0
 19 64  1  0
 20 65  1  0
M  END


  Mrv1652309122214462D          

 46 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  2  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
   -3.0677    2.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    3.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4597    3.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5408    3.9606    0.0000 C   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  1  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  6  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  1  0  0  0
 30 45  1  0  0  0  0
  5 45  1  0  0  0  0
 25 45  1  0  0  0  0
 45 46  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0328901

> <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]3OC3(C)C)[C@]12C)OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C39H54O7/c1-22(40)43-30-20-28-34(2,3)29(45-32(41)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(44-33(24)42)31-35(4,5)46-31/h8-12,24-31,33,42H,13-21H2,1-7H3/t24-,25+,26-,27-,28+,29-,30-,31+,33-,36-,37+,38-,39-/m1/s1

> <INCHI_KEY>
OFHSROBGMHEAMH-FTMMOUNXSA-N

> <FORMULA>
C39H54O7

> <MOLECULAR_WEIGHT>
634.854

> <EXACT_MASS>
634.386954079

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
71.84590022847928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-(acetyloxy)-15-[(2R,3R,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-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_LOGP>
6.524041737

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.165188393391933

> <JCHEM_PKA_STRONGEST_BASIC>
-3.993938874075034

> <JCHEM_POLAR_SURFACE_AREA>
94.59

> <JCHEM_REFRACTIVITY>
172.14790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,5R,7R,10S,11R,14R,15S)-3-(acetyloxy)-15-[(2R,3R,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-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                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-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      -5.726   4.477   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.298   5.957   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.458   6.970   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.743   7.393   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.536   5.364   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.261   4.499   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.187   5.023   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.834   0.135   0.000  0.00  0.00           C+0
HETATM   46  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   45                                                  
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   45                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   33                                             
CONECT   29   28   30                                                       
CONECT   30   29   28   31   45                                             
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   39                                                       
CONECT   39   38   37   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   43                                                       
CONECT   43   42   34   44                                                  
CONECT   44   43                                                            
CONECT   45   30    5   25   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₉H₅₄O₇

Average Mass

634.8540 Da

Monoisotopic Mass

634.38695 Da

IUPAC Name

Not Available

Traditional Name

Not Available

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]3OC3(C)C)[C@]12C)OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C39H54O7/c1-22(40)43-30-20-28-34(2,3)29(45-32(41)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(44-33(24)42)31-35(4,5)46-31/h8-12,24-31,33,42H,13-21H2,1-7H3/t24-,25+,26-,27-,28+,29-,30-,31+,33-,36-,37+,38-,39-/m1/s1

InChI Key

OFHSROBGMHEAMH-FTMMOUNXSA-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
Steroid ester
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Tetrahydrofuran
Carboxylic acid ester
Hemiacetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Oxirane
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162993649

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-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate (NP0328901)

MOL for NP0328901 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-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 NP0328901 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-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 NP0328901 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-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 NP0328901 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

PDB for NP0328901 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-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 NP0328901 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

SMILES for NP0328901 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

INCHI for NP0328901 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)

Structure for NP0328901 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-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 NP0328901 ((1s,2r,3r,5r,7r,10s,11r,14r,15s)-3-(acetyloxy)-15-[(2r,3r,5r)-5-[(2s)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,10-tetramethylpentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-7-yl benzoate)