NP-MRD: Showing NP-Card for (1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate (NP0316301)

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Record Information

Version

2.0

Created at

2022-09-11 15:24:15 UTC

Updated at

2022-09-11 15:24:15 UTC

NP-MRD ID

NP0316301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate

Description

(1S,2R,3R,4S,5S,7R,8R,9R,10S,11S,14R,16S)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]Hexadecan-4-yl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate is found in Euphorbia paralias. Based on a literature review very few articles have been published on (1S,2R,3R,4S,5S,7R,8R,9R,10S,11S,14R,16S)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]Hexadecan-4-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112217242D          

 51 55  0  0  1  0            999 V2000
    6.2323   -0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    0.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    0.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    1.1865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7032    1.5747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6151    2.4076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4359    3.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    3.3851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7493    4.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    4.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    2.2663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9759    2.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384    3.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495    4.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    1.0452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2323    0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    1.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9474    0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -1.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    1.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3508    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    1.7647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4437    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    2.5057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9641    3.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    3.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    4.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    4.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    4.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    2.3899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8854    3.1039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3986    3.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    4.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    5.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    2.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552    3.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    1.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169    1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 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
  6 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 41 31  1  6  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
  7 47  1  1  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  5 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
   -5.6303   -3.1617    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5035   -2.4681    1.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4429    0.2678    0.5569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9350    1.5079    1.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1013    2.4387    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2623    1.4546   -0.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2016    0.7503    0.8077 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5491    0.6564    2.8567 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2145    0.8130   -1.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9112    0.5135   -2.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598    0.8553   -3.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1616    0.4873   -5.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6025    1.5579   -3.5670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001   -0.4159   -0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7316   -1.0033   -1.4711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5458   -1.3088   -0.2889 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8843   -2.6951   -0.4904 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -3.6968    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -5.0636   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8034   -0.9919   -0.7700 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7516   -1.4290    0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2814    4.2071   -3.8756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    3.6540   -1.9619 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1456    0.7079    2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 29 28  1  0
 28 26  1  0
 26 27  1  1
 26 41  1  0
 41 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
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 49 51  1  0
 49 47  1  0
 47 48  2  0
  6 19  1  0
 19 20  1  6
 19 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
  9 10  1  1
 10 11  1  0
 11 12  1  0
 11 13  2  0
 31 29  1  0
 40 35  1  0
 14  9  1  0
 21 26  1  0
 47  7  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 29 77  1  6
 28 75  1  0
 28 76  1  0
 27 74  1  0
 41 87  1  6
 31 81  1  6
 36 82  1  0
 37 83  1  0
 38 84  1  0
 39 85  1  0
 40 86  1  0
 42 88  1  1
 45 89  1  0
 45 90  1  0
 45 91  1  0
  8 58  1  0
  8 59  1  0
  7 57  1  1
  6 56  1  6
  5 55  1  1
  1 52  1  0
  1 53  1  0
  1 54  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
 20 67  1  0
 20 68  1  0
 20 69  1  0
 14 63  1  6
 17 64  1  0
 17 65  1  0
 17 66  1  0
 21 70  1  1
 24 71  1  0
 24 72  1  0
 24 73  1  0
 12 60  1  0
 12 61  1  0
 12 62  1  0
M  END


  Mrv1652309112217242D          

 51 55  0  0  1  0            999 V2000
    6.2323   -0.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   -0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2018    0.0609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    0.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    1.1865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7032    1.5747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6151    2.4076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4359    3.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    3.3851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7493    4.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3182    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    5.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    4.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1583    2.2663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9759    2.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384    3.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0495    4.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2630    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    1.0452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2323    0.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456    1.0462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9474    0.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491   -0.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228   -1.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6143    1.5773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3508    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8854    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    1.7647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4437    1.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    2.5057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9641    3.0223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1114    3.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    2.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    4.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    4.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    5.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    4.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    2.3899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8854    3.1039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3986    3.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    4.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    5.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    5.1424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    2.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3552    3.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8732    1.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8169    1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 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
  6 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 41 31  1  6  0  0  0
 26 41  1  0  0  0  0
 41 42  1  0  0  0  0
  9 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
  7 47  1  1  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)[C@]1(C[C@@H]3[C@H]([C@H](OC(C)=O)C(C)(C)C3=O)[C@@](C)([C@@H]1OC(C)=O)[C@H]2OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H46O14/c1-17-15-36(45)26(27(17)50-31(44)23-13-11-10-12-14-23)30(47-19(3)39)37(51-22(6)42)16-24-25(29(46-18(2)38)34(7,8)28(24)43)35(9,32(36)48-20(4)40)33(37)49-21(5)41/h10-14,17,24-27,29-30,32-33,45H,15-16H2,1-9H3/t17-,24+,25+,26+,27-,29-,30+,32+,33-,35+,36+,37-/m0/s1

> <INCHI_KEY>
JFWVVYASXBNARF-KNSSXXOHSA-N

> <FORMULA>
C37H46O14

> <MOLECULAR_WEIGHT>
714.761

> <EXACT_MASS>
714.288756161

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
62.21974830369994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,7R,8R,9R,10S,11S,14R,16S)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.616023796666664

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.316494986384768

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.39615739733425

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4977458246462314

> <JCHEM_POLAR_SURFACE_AREA>
195.1

> <JCHEM_REFRACTIVITY>
171.87610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,7R,8R,9R,10S,11S,14R,16S)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadecan-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      11.634  -1.846   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.973  -0.344   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.443   0.114   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      10.811   0.729   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.138   2.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.779   2.939   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.615   4.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.280   5.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.834   6.319   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.999   7.986   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.061   9.182   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.575  10.643   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       9.569   8.872   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.762   4.230   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.288   5.329   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.152   6.717   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.426   8.076   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.691   6.667   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       7.598   1.951   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.900   0.353   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.058   1.953   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.502   0.418   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.065  -1.099   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.583  -1.357   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.083  -2.285   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.880   2.944   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.388   1.309   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.519   2.223   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.413   3.294   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.828   3.148   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.090   4.677   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.800   5.642   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.208   6.022   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.851   4.903   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.231   7.498   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.729   7.855   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.169   9.331   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.110  10.450   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.388  10.092   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.827   8.616   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.614   4.461   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.386   5.794   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.477   7.191   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.400   8.765   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.031   9.469   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.695   9.599   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.574   4.668   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      11.863   5.750   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      11.247   3.283   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      12.830   3.556   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.725   2.553   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   49                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14   42                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14    6   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27   28   41                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   31   26   42                                                  
CONECT   42   41    9   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    7   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    5   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,2R,3R,4S,5S,7R,8R,9R,10S,11S,14R,16S)-1,2,8,11,16-Pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0,.0,]hexadecan-4-yl benzoic acid	Generator

Chemical Formula

C₃₇H₄₆O₁₄

Average Mass

714.7610 Da

Monoisotopic Mass

714.28876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(C)=O)[C@]1(C[C@@H]3[C@H]([C@H](OC(C)=O)C(C)(C)C3=O)[C@@](C)([C@@H]1OC(C)=O)[C@H]2OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C37H46O14/c1-17-15-36(45)26(27(17)50-31(44)23-13-11-10-12-14-23)30(47-19(3)39)37(51-22(6)42)16-24-25(29(46-18(2)38)34(7,8)28(24)43)35(9,32(36)48-20(4)40)33(37)49-21(5)41/h10-14,17,24-27,29-30,32-33,45H,15-16H2,1-9H3/t17-,24+,25+,26+,27-,29-,30+,32+,33-,35+,36+,37-/m0/s1

InChI Key

JFWVVYASXBNARF-KNSSXXOHSA-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
Euphorbia paralias	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Diterpenoid
Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Cyclic alcohol
Ketone
Carboxylic acid ester
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
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

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

163188924

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate (NP0316301)

MOL for NP0316301 ((1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D MOL for NP0316301 ((1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D SDF for NP0316301 ((1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D-SDF for NP0316301 ((1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

PDB for NP0316301 ((1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D PDB for NP0316301 ((1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

SMILES for NP0316301 ((1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

INCHI for NP0316301 ((1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

Structure for NP0316301 ((1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)

3D Structure for NP0316301 ((1s,2r,3r,4s,5s,7r,8r,9r,10s,11s,14r,16s)-1,2,8,11,16-pentakis(acetyloxy)-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadecan-4-yl benzoate)