NP-MRD: Showing NP-Card for (1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate (NP0305328)

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Record Information

Version

2.0

Created at

2022-09-10 21:04:19 UTC

Updated at

2022-09-10 21:04:19 UTC

NP-MRD ID

NP0305328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate

Description

(1S)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]Pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system. (1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate is found in Taxus cuspidata, Taxus mairei and Taxus wallichiana. Based on a literature review very few articles have been published on (1S)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]Pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102223042D          

 55 57  0  0  1  0            999 V2000
    4.7289   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    4.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4914    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    1.2627    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 45 43  1  4  0  0  0
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 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 22 53  1  0  0  0  0
 13 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END

     RDKit          3D

105107  0  0  0  0  0  0  0  0999 V2000
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    8.6387   -0.9982    4.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4071   -0.9585    2.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7202   -2.4100   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765   -1.3250   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0864   -0.8388   -2.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296   -0.4675    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819   -2.2488    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -1.3616   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 15 20  1  0
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 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 28 33  2  0
 33 34  1  0
 33 35  1  0
 35 40  1  0
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 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 22 53  1  0
 53 54  1  0
 53 55  1  0
 41  6  1  0
 52 47  1  0
 53 13  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  5 59  1  0
  5 60  1  0
  7 61  1  0
  8 62  1  1
 11 63  1  0
 11 64  1  0
 11 65  1  0
 13 66  1  6
 14 67  1  0
 14 68  1  0
 15 69  1  1
 18 70  1  0
 18 71  1  0
 18 72  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 23 76  1  1
 26 77  1  0
 26 78  1  0
 26 79  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 34 83  1  0
 34 84  1  0
 34 85  1  0
 35 86  1  6
 40 90  1  0
 40 91  1  0
 41 92  1  6
 45 93  1  0
 46 94  1  0
 48 95  1  0
 49 96  1  0
 50 97  1  0
 51 98  1  0
 52 99  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 54100  1  0
 54101  1  0
 54102  1  0
 55103  1  0
 55104  1  0
 55105  1  0
M  END


  Mrv1652309102223042D          

 55 57  0  0  1  0            999 V2000
    4.7289   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014    4.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    4.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -1.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824    1.2627    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 28 33  2  0  0  0  0
 33 34  1  4  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 45 43  1  4  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 22 53  1  0  0  0  0
 13 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1=CC(OC(C)=O)[C@H]2CC(OC(C)=O)C(C)=C(C(OC(C)=O)C(OC(C)=O)=C(C)C(CC1OC(=O)C=CC1=CC=CC=C1)OC(C)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H50O14/c1-22-33(50-25(4)43)19-32-36(52-27(6)45)18-31(21-49-24(3)42)35(55-37(48)17-16-30-14-12-11-13-15-30)20-34(51-26(5)44)23(2)39(53-28(7)46)40(54-29(8)47)38(22)41(32,9)10/h11-18,32-36,40H,19-21H2,1-10H3/t32-,33?,34?,35?,36?,40?/m1/s1

> <INCHI_KEY>
FLBNRACKRBUYNP-GNILXSHISA-N

> <FORMULA>
C41H50O14

> <MOLECULAR_WEIGHT>
766.837

> <EXACT_MASS>
766.32005629

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.54622758163994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate

> <JCHEM_LOGP>
3.283170030666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.493552886549292

> <JCHEM_PKA_STRONGEST_BASIC>
-6.152250822518537

> <JCHEM_POLAR_SURFACE_AREA>
184.1

> <JCHEM_REFRACTIVITY>
197.5075

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       8.827  -2.255   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.287  -2.255   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.517  -3.588   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.517  -0.921   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.287   0.413   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517   1.746   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747   0.413   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.207   0.413   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.437  -0.921   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.207  -2.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.747  -2.255   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.437  -3.588   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.437   1.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.897   1.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.127   3.080   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.413   3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.183   1.746   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.413   0.413   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.723   1.746   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.127   5.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.437   4.414   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.207   5.747   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.437   7.081   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.669   8.877   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.437   9.748   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.209   7.953   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.747   5.747   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       6.517   7.081   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.747   8.415   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.207   8.415   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.517   9.748   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.517   4.414   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.747   3.080   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.057   4.414   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.827   5.747   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.367   5.747   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.137   7.081   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.137   4.414   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.827   3.080   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.057   1.746   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.827   0.413   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      10.367   0.413   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      11.137   1.746   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.137  -0.921   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.677  -0.921   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.447  -2.255   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.987  -2.255   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      15.757  -3.588   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.987  -4.922   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.447  -4.922   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.677  -3.588   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.207   3.080   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.567   3.803   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.567   2.357   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                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   53                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   53                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   23   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   28   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40    6   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   22   13   54   55                                             
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  114    0
END

View in JSmol

Synonyms

Value	Source
(1S)-2,7,9,10,13-Pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₄₁H₅₀O₁₄

Average Mass

766.8370 Da

Monoisotopic Mass

766.32006 Da

IUPAC Name

(1S)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate

Traditional Name

(1S)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1=CC(OC(C)=O)[C@H]2CC(OC(C)=O)C(C)=C(C(OC(C)=O)C(OC(C)=O)=C(C)C(CC1OC(=O)C=CC1=CC=CC=C1)OC(C)=O)C2(C)C

InChI Identifier

InChI=1S/C41H50O14/c1-22-33(50-25(4)43)19-32-36(52-27(6)45)18-31(21-49-24(3)42)35(55-37(48)17-16-30-14-12-11-13-15-30)20-34(51-26(5)44)23(2)39(53-28(7)46)40(54-29(8)47)38(22)41(32,9)10/h11-18,32-36,40H,19-21H2,1-10H3/t32-,33?,34?,35?,36?,40?/m1/s1

InChI Key

FLBNRACKRBUYNP-GNILXSHISA-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

Species Name	Source	Reference
Taxus cuspidata	LOTUS Database	35616633
Taxus mairei	LOTUS Database	35616633
Taxus wallichiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

3,8-seco-taxane diterpenoid
Cinnamic acid ester
Cinnamic acid or derivatives
Styrene
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Enol ester
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.28	ChemAxon
pKa (Strongest Acidic)	19.49	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	184.1 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	197.51 m³·mol⁻¹	ChemAxon
Polarizability	79.55 Å³	ChemAxon
Number of Rings	3	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

138113984

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate (NP0305328)

MOL for NP0305328 ((1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate)

3D MOL for NP0305328 ((1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate)

3D SDF for NP0305328 ((1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate)

3D-SDF for NP0305328 ((1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate)

PDB for NP0305328 ((1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate)

3D PDB for NP0305328 ((1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate)

SMILES for NP0305328 ((1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate)

INCHI for NP0305328 ((1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate)

Structure for NP0305328 ((1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate)

3D Structure for NP0305328 ((1s)-2,7,9,10,13-pentakis(acetyloxy)-4-[(acetyloxy)methyl]-8,12,15,15-tetramethylbicyclo[9.3.1]pentadeca-3,8,11-trien-5-yl 3-phenylprop-2-enoate)