NP-MRD: Showing NP-Card for (1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate (NP0182641)

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Record Information

Version

1.0

Created at

2022-09-03 21:23:06 UTC

Updated at

2022-09-03 21:23:07 UTC

NP-MRD ID

NP0182641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate

Description

(1S,3S,4S,7S,10S)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]Heptadec-13-en-2-yl benzoate 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,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate is found in Taxus baccata, Taxus brevifolia, Taxus floridana, Taxus mairei, Taxus media and Taxus wallichiana. Based on a literature review very few articles have been published on (1S,3S,4S,7S,10S)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]Heptadec-13-en-2-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032223232D          

 51 55  0  0  1  0            999 V2000
   -1.7637   -1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -1.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -0.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4741   -1.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -1.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -2.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -3.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -3.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    0.5385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5346    1.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5372    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.8797   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    0.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8753   -0.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -1.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0494    2.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    4.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5962    2.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3835    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    0.5255    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  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 31  1  0  0  0  0
 19 31  1  6  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
    6.8653    2.2287    2.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032    1.4827    2.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3359    3.3604    1.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6435    3.3766   -1.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    4.1841   -2.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638    5.4135   -1.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8130    5.0081    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972   -0.5636    1.1032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0068   -0.5416    1.9910 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.7866    1.0545    3.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5782    2.2933    4.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7804    0.3907    4.0509 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7364   -1.1297    2.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1704   -0.7597    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1842   -4.0029   -2.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2129    0.0060    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490   -0.9781   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9299    3.0545    2.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433    2.6770    1.1617 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  1
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 20 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 29 34  1  0
 34 35  1  1
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 36 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 41 46  1  0
 46 47  2  0
 47 48  1  0
 46 49  1  0
 49 50  1  0
 49 51  1  0
 20 21  1  1
 21 22  1  0
 22 23  1  0
 22 24  2  0
 47  5  1  0
 49  7  1  0
 18 13  1  0
 34 19  1  0
 27 20  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  5 55  1  1
  6 56  1  0
  6 57  1  0
  8 58  1  0
  9 59  1  1
 14 60  1  0
 15 61  1  0
 16 62  1  0
 17 63  1  0
 18 64  1  0
 19 65  1  1
 25 69  1  0
 25 70  1  0
 27 71  1  6
 28 72  1  0
 28 73  1  0
 29 74  1  6
 32 75  1  0
 32 76  1  0
 32 77  1  0
 35 78  1  0
 35 79  1  0
 35 80  1  0
 36 81  1  1
 39 82  1  0
 39 83  1  0
 39 84  1  0
 41 85  1  6
 44 86  1  0
 44 87  1  0
 44 88  1  0
 48 89  1  0
 48 90  1  0
 48 91  1  0
 50 92  1  0
 50 93  1  0
 50 94  1  0
 51 95  1  0
 51 96  1  0
 51 97  1  0
 23 66  1  0
 23 67  1  0
 23 68  1  0
M  END


  Mrv1652309032223232D          

 51 55  0  0  1  0            999 V2000
   -1.7637   -1.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0499   -1.5331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348   -1.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373   -0.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -0.2662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4741   -1.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -0.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801   -0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -1.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2387   -1.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4723   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -2.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -3.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644   -3.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300    0.5385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5346    1.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5372    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1966    1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    2.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    3.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    3.9816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    0.7037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5417    0.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8797   -0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3873    0.2114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8753   -0.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957   -1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   -1.8493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494    2.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480    3.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    2.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363    4.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5962    2.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6351    1.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031    0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835    1.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    0.5255    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  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 31  1  0  0  0  0
 19 31  1  6  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 20 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 41 46  1  0  0  0  0
 46 47  2  0  0  0  0
  5 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0182641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C[C@@]2(O)C(OC(=O)C3=CC=CC=C3)[C@H]3[C@@]4(CO[C@H]4CC(OC(C)=O)[C@@]3(C)C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25?,26?,27-,29?,30+,31?,32?,35+,36-,37+/m0/s1

> <INCHI_KEY>
UJFKTEIDORFVQS-ADBURYJBSA-N

> <FORMULA>
C37H46O14

> <MOLECULAR_WEIGHT>
714.761

> <EXACT_MASS>
714.288756161

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.85572774648091

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,7S,10S)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_LOGP>
1.5987397869999982

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.272718079590351

> <JCHEM_PKA_STRONGEST_BASIC>
-3.554313111987181

> <JCHEM_POLAR_SURFACE_AREA>
187.26

> <JCHEM_REFRACTIVITY>
173.49470000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,7S,10S)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.292  -3.634   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.960  -2.862   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.625  -3.630   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.962  -1.322   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.630  -0.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.798  -1.270   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.253  -0.497   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.752  -1.954   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.867  -0.218   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.630  -1.556   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.852  -2.885   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.312  -2.877   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.615  -4.223   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.155  -4.232   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.917  -5.570   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.140  -6.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.600  -6.891   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.838  -5.553   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.909   1.005   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.731   2.535   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.736   4.075   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.967   3.454   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.789   4.984   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.025   5.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.847   7.432   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.439   5.292   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.381   2.843   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.559   1.314   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.478   0.078   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       7.242  -0.841   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.323   0.395   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.367  -0.813   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.935  -2.244   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.459  -2.468   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.979  -3.452   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.474   3.482   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.826   4.982   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.703   6.036   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.229   5.590   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.054   7.535   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.894   3.186   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.113   4.513   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.427   4.500   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.185   3.160   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.208   5.827   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.850   1.925   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.545   1.047   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.872   1.827   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.635   0.762   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.583   1.976   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.159   0.981   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   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   49                                             
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   31                                                  
CONECT   20   19   21   22   36                                             
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   28   19   32                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   20   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47   49                                                  
CONECT   47   46    5   48                                                  
CONECT   48   47                                                            
CONECT   49   46    7   50   51                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1S,3S,4S,7S,10S)-4,9,11,12,15-Pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoic acid	Generator

Chemical Formula

C₃₇H₄₆O₁₄

Average Mass

714.7610 Da

Monoisotopic Mass

714.28876 Da

IUPAC Name

(1S,3S,4S,7S,10S)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

Traditional Name

(1S,3S,4S,7S,10S)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C[C@@]2(O)C(OC(=O)C3=CC=CC=C3)[C@H]3[C@@]4(CO[C@H]4CC(OC(C)=O)[C@@]3(C)C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C)OC(C)=O

InChI Identifier

InChI=1S/C37H46O14/c1-18-25(46-19(2)38)16-37(44)32(50-33(43)24-13-11-10-12-14-24)30-35(9,26(47-20(3)39)15-27-36(30,17-45-27)51-23(6)42)31(49-22(5)41)29(48-21(4)40)28(18)34(37,7)8/h10-14,25-27,29-32,44H,15-17H2,1-9H3/t25?,26?,27-,29?,30+,31?,32?,35+,36-,37+/m0/s1

InChI Key

UJFKTEIDORFVQS-ADBURYJBSA-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 baccata	LOTUS Database	35616633
Taxus brevifolia	LOTUS Database	35616633
Taxus floridana	LOTUS Database	35616633
Taxus mairei	LOTUS Database	35616633
Taxus media	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

Taxane diterpenoid
Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Oxetane
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	1.6	ChemAxon
pKa (Strongest Acidic)	13.27	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	187.26 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	173.49 m³·mol⁻¹	ChemAxon
Polarizability	71.86 Å³	ChemAxon
Number of Rings	5	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

138113828

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate (NP0182641)

MOL for NP0182641 ((1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

3D MOL for NP0182641 ((1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

3D SDF for NP0182641 ((1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

3D-SDF for NP0182641 ((1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

PDB for NP0182641 ((1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

3D PDB for NP0182641 ((1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

SMILES for NP0182641 ((1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

INCHI for NP0182641 ((1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

Structure for NP0182641 ((1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)

3D Structure for NP0182641 ((1s,3s,4s,7s,10s)-4,9,11,12,15-pentakis(acetyloxy)-1-hydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0³,¹⁰.0⁴,⁷]heptadec-13-en-2-yl benzoate)