NP-MRD: Showing NP-Card for (1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate (NP0254127)

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Record Information

Version

2.0

Created at

2022-09-07 18:11:45 UTC

Updated at

2022-09-07 18:11:45 UTC

NP-MRD ID

NP0254127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate

Description

7,9-Dibenzoyltaxumairol P belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. (1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate is found in Taxus wallichiana. (1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate was first documented in 2002 (PMID: 12502326). Based on a literature review very few articles have been published on 7,9-dibenzoyltaxumairol P.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220112D          

 53 58  0  0  1  0            999 V2000
    5.4861    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -0.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    1.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    1.4285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0412    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.9971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1674    0.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0820    0.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    0.7967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6165    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    1.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4598    0.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    2.4185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5578    3.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    2.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    4.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194    4.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    5.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    5.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    4.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    2.1985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2072    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    2.8658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6257    3.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    4.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    5.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143    6.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    6.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    5.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    2.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0762    3.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    3.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    1.3511    0.0000 C   0  0  2  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
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  2  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
  7 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 30 53  1  0  0  0  0
 53  9  1  6  0  0  0
 12 53  1  0  0  0  0
M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
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   -0.0813   -3.4326    1.4532 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548   -3.4338    0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -2.4374   -0.1865 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8216   -3.1588   -1.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060   -1.8478   -0.4115 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2165   -2.7906   -1.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1376   -4.2307   -1.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -2.7470    0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121   -0.6328   -1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353    0.3712   -0.2187 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7655    0.5167    0.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5293    1.6672    0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    2.5953   -0.0974 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    1.8390    1.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0763    0.8307    2.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1739    1.0341    3.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8598    2.2334    3.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    3.2501    2.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3601    3.0434    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4172    5.0254   -2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3654    3.0497    3.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054    3.0783    1.3728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -0.3635    0.8258 C   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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  9 10  1  0
 10 11  1  0
 11 12  1  0
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 53 30  1  0
 30 31  1  1
 30 20  1  0
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 19 14  1  0
 14 15  1  0
 15 16  1  0
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 16 18  2  0
 20 21  1  0
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 22 23  2  0
 22 24  1  0
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 27 28  1  0
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 32 33  1  0
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 39 40  1  0
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 32 42  1  0
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 47 48  2  0
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 47 50  1  0
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 53  9  1  0
 29 24  1  0
 41 36  1  0
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  1 54  1  0
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  1 56  1  0
  5 57  1  6
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 53 99  1  6
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 14 65  1  1
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 25 72  1  0
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 29 76  1  0
 32 80  1  1
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 40 84  1  0
 41 85  1  0
 42 86  1  6
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 45 89  1  0
 49 90  1  0
 49 91  1  0
 49 92  1  0
 51 93  1  0
 51 94  1  0
 51 95  1  0
 52 96  1  0
 52 97  1  0
 52 98  1  0
M  END


  Mrv1652309072220112D          

 53 58  0  0  1  0            999 V2000
    5.4861    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6851    0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136   -0.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    1.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    1.4285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0412    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    0.9971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1674    0.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    0.8782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0820    0.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554    0.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    0.7967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6165    0.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    1.0619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4598    0.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075    1.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3734    2.4185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5578    3.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    3.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9506    2.9032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5308    4.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194    4.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038    5.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    5.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    5.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    4.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4560    2.1985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2072    2.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    2.8658    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6257    3.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    4.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478    5.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143    6.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104    6.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1015    5.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    2.9651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0762    3.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    4.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    3.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903    2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    2.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    1.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537    2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    1.3511    0.0000 C   0  0  2  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
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 32 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  2  0  0  0  0
  5 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
  7 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 30 53  1  0  0  0  0
 53  9  1  6  0  0  0
 12 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@]2(O)[C@H]3OC[C@@]4(O)[C@@H]3[C@@](C)([C@H](C[C@@H]4OC(C)=O)OC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)C(=C1C)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O13/c1-21-27(49-22(2)41)19-40(47)34-32-38(7,33(53-36(45)26-16-12-9-13-17-26)31(51-24(4)43)30(21)37(40,5)6)28(52-35(44)25-14-10-8-11-15-25)18-29(50-23(3)42)39(32,46)20-48-34/h8-17,27-29,31-34,46-47H,18-20H2,1-7H3/t27-,28-,29-,31+,32-,33-,34-,38+,39-,40+/m0/s1

> <INCHI_KEY>
XHAFKIWZKZKHOE-JFNIHIAOSA-N

> <FORMULA>
C40H46O13

> <MOLECULAR_WEIGHT>
734.795

> <EXACT_MASS>
734.293841541

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.11170501664839

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1^{2,6}.0^{13,16}]heptadec-5-en-10-yl benzoate

> <JCHEM_LOGP>
3.2117888149999976

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.410750871088318

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.636398506331318

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5435760015416644

> <JCHEM_POLAR_SURFACE_AREA>
181.19

> <JCHEM_REFRACTIVITY>
185.0137

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4S,7R,8R,9S,10S,12S,13S,16R)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1^{2,6}.0^{13,16}]heptadec-5-en-10-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      10.241   0.451   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.745   0.819   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.679  -0.292   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.317   2.298   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.822   2.666   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.677   1.551   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.090   1.861   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.046   0.322   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.467   1.639   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.020   0.135   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.477   0.027   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.088   1.487   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.151   0.373   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.572   1.982   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.725   0.961   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.186   1.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.338   0.427   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.494   2.957   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.881   3.496   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.697   4.515   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.041   6.016   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.513   6.468   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.641   5.419   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.858   7.969   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.330   8.421   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.674   9.922   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.546  10.971   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.074  10.519   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.730   9.018   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.851   4.104   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.387   5.572   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.898   5.350   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.168   6.705   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.977   8.016   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.517   7.970   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.247   9.372   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.292   9.417   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.022  10.773   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.213  12.083   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.326  12.038   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.056  10.682   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.487   5.535   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.876   7.025   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.361   7.433   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.750   8.923   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.456   6.351   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.779   4.598   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.329   4.179   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.390   5.295   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.331   3.251   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.087   4.158   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.806   3.040   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.123   2.522   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   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   50                                             
CONECT    8    7                                                            
CONECT    9    7   10   53                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   53                                             
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   20   31   32   53                                             
CONECT   31   30                                                            
CONECT   32   30   33   42                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   32   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   50                                                  
CONECT   48   47    5   49                                                  
CONECT   49   48                                                            
CONECT   50   47    7   51   52                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   30    9   12                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆O₁₃

Average Mass

734.7950 Da

Monoisotopic Mass

734.29384 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@]2(O)[C@H]3OC[C@@]4(O)[C@@H]3[C@@](C)([C@H](C[C@@H]4OC(C)=O)OC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)C(=C1C)C2(C)C

InChI Identifier

InChI=1S/C40H46O13/c1-21-27(49-22(2)41)19-40(47)34-32-38(7,33(53-36(45)26-16-12-9-13-17-26)31(51-24(4)43)30(21)37(40,5)6)28(52-35(44)25-14-10-8-11-15-25)18-29(50-23(3)42)39(32,46)20-48-34/h8-17,27-29,31-34,46-47H,18-20H2,1-7H3/t27-,28-,29-,31+,32-,33-,34-,38+,39-,40+/m0/s1

InChI Key

XHAFKIWZKZKHOE-JFNIHIAOSA-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 wallichiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Pentacarboxylic acids and derivatives

Direct Parent

Pentacarboxylic acids and derivatives

Alternative Parents

Substituents

Pentacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Oxacycle
Ether
Dialkyl ether
Organoheterocyclic compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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

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

9040776

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10865491

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shen YC, Wang SS, Pan YL, Lo KL, Chakraborty R, Chien CT, Kuo YH, Lin YC: New taxane diterpenoids from the leaves and twigs of Taxus sumatrana. J Nat Prod. 2002 Dec;65(12):1848-52. doi: 10.1021/np0202273. [PubMed:12502326 ]
LOTUS database [Link]

Showing NP-Card for (1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate (NP0254127)

MOL for NP0254127 ((1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate)

3D MOL for NP0254127 ((1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate)

3D SDF for NP0254127 ((1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate)

3D-SDF for NP0254127 ((1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate)

PDB for NP0254127 ((1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate)

3D PDB for NP0254127 ((1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate)

SMILES for NP0254127 ((1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate)

INCHI for NP0254127 ((1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate)

Structure for NP0254127 ((1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate)

3D Structure for NP0254127 ((1s,2s,4s,7r,8r,9s,10s,12s,13s,16r)-4,7,12-tris(acetyloxy)-8-(benzoyloxy)-2,13-dihydroxy-5,9,17,17-tetramethyl-15-oxatetracyclo[7.6.1.1²,⁶.0¹³,¹⁶]heptadec-5-en-10-yl benzoate)