NP-MRD: Showing NP-Card for [(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate (NP0290415)

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Record Information

Version

2.0

Created at

2022-09-09 21:05:24 UTC

Updated at

2022-09-09 21:05:25 UTC

NP-MRD ID

NP0290415

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate

Description

[(16S,18R,19S,20R,21R,23S,25R)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]Hexacosa-1(14),2,4,6,8,10,12-heptaen-21-yl]methyl acetate belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached. [(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate is found in Molineria capitulata. Based on a literature review very few articles have been published on [(16S,18R,19S,20R,21R,23S,25R)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]Hexacosa-1(14),2,4,6,8,10,12-heptaen-21-yl]methyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092223052D          

 55 60  0  0  1  0            999 V2000
    5.7158   -3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -2.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -2.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250   -2.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -1.3970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9139   -1.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084   -1.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3010   -1.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8955   -0.7106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6881   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845    0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4808    1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8771    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845    3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    2.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8679    2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624    2.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550    2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8495    3.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4532    1.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660    1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4716    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4532   -1.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0476   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8495    0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8403   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642   -2.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0568   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513   -2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550   -3.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2734   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918    0.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    0.0903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9047    0.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102   -0.2530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5176   -0.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3195    0.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    1.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -0.5962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1305   -0.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -1.7403    0.0000 O   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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  2  0  0  0  0
 21 22  1  0  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  2  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 12 41  1  0  0  0  0
 28 41  1  0  0  0  0
 13 42  1  0  0  0  0
 43 42  1  1  0  0  0
 10 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  1  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
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 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END

     RDKit          3D

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    2.7440   -0.5834    1.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6575   -0.7973    2.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -0.2195    1.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0333   -0.9614    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -0.4426    0.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951    0.9341    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    1.4902    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    2.8654    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039    3.4447   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0874    5.5388   -1.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952    7.0026   -1.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2317    1.0765    0.2031 C   0  0  1  0  0  0  0  0  0  0  0  0
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 48 50  2  0
 46 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 21 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 30 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  2  0
 51  6  1  0
 27 14  1  0
 41 28  1  0
 45  8  1  0
 43 10  1  0
 41 12  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  5 59  1  0
  5 60  1  0
  6 61  1  6
  8 62  1  6
 10 63  1  1
 11 64  1  0
 11 65  1  0
 43 82  1  1
 45 83  1  1
 46 84  1  6
 49 85  1  0
 49 86  1  0
 49 87  1  0
 51 88  1  1
 54 89  1  0
 54 90  1  0
 54 91  1  0
 15 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 24 70  1  0
 24 71  1  0
 24 72  1  0
 26 73  1  0
 29 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 38 78  1  0
 38 79  1  0
 38 80  1  0
 40 81  1  0
M  END


  Mrv1652309092223052D          

 55 60  0  0  1  0            999 V2000
    5.7158   -3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -2.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1121   -2.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7250   -2.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268   -1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1213   -1.3970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9139   -1.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5084   -1.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3010   -1.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8955   -0.7106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6881   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826   -0.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845    0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4808    1.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8771    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845    3.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    2.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8679    2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624    2.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550    2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8495    3.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4532    1.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660    1.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4716    0.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   -0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4624   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4532   -1.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0476   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8495    0.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8403   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2642   -2.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0568   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6513   -2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550   -3.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2734   -1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753   -0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2918    0.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974    0.0903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9047    0.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3102   -0.2530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5176   -0.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3195    0.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9323    0.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3287    1.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -0.5962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1305   -0.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434   -0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342   -1.7403    0.0000 O   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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 16 21  2  0  0  0  0
 21 22  1  0  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  2  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  2  0  0  0  0
 12 41  1  0  0  0  0
 28 41  1  0  0  0  0
 13 42  1  0  0  0  0
 43 42  1  1  0  0  0
 10 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  1  0  0  0
  8 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 46 51  1  0  0  0  0
  6 51  1  0  0  0  0
 51 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0290415

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC[C@H]1O[C@H]2O[C@@H]3CC4=C(O[C@@H]3O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O)C1=CC(OC(C)=O)=C(OC(C)=O)C=C1C1=CC(OC(C)=O)=C(OC(C)=O)C=C41

> <INCHI_IDENTIFIER>
InChI=1S/C37H36O18/c1-14(38)45-13-31-33(50-19(6)43)34(51-20(7)44)35-37(53-31)52-30-12-25-23-10-27(47-16(3)40)26(46-15(2)39)8-21(23)22-9-28(48-17(4)41)29(49-18(5)42)11-24(22)32(25)54-36(30)55-35/h8-11,30-31,33-37H,12-13H2,1-7H3/t30-,31-,33-,34+,35-,36-,37-/m1/s1

> <INCHI_KEY>
DKDNMYNKFVQBIE-ZTRBXSKRSA-N

> <FORMULA>
C37H36O18

> <MOLECULAR_WEIGHT>
768.677

> <EXACT_MASS>
768.190164319

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
77.11131908801897

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(16S,18R,19S,20R,21R,23S,25R)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{16,25}.0^{18,23}]hexacosa-1(14),2,4,6,8,10,12-heptaen-21-yl]methyl acetate

> <JCHEM_LOGP>
1.983145741333331

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.889855201438609

> <JCHEM_POLAR_SURFACE_AREA>
221.01999999999995

> <JCHEM_REFRACTIVITY>
176.61090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(16S,18R,19S,20R,21R,23S,25R)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{16,25}.0^{18,23}]hexacosa-1(14),2,4,6,8,10,12-heptaen-21-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669  -7.093   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.300  -5.598   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      11.409  -4.530   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.820  -5.171   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.450  -3.676   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.560  -2.608   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.039  -3.035   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.149  -1.967   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.629  -2.394   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.738  -1.326   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.218  -1.754   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.328  -0.686   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.958   0.809   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.067   1.877   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.697   3.372   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.807   4.440   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.437   5.935   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.958   6.362   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.848   5.294   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.588   7.857   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.287   4.013   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.396   5.080   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      22.876   4.653   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.986   5.721   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      23.246   3.158   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      20.657   2.518   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.547   1.450   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.917  -0.045   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.396  -0.472   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.766  -1.967   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      23.246  -2.394   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      24.356  -1.326   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.986   0.168   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      25.835  -1.754   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.657  -3.035   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.027  -4.530   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.506  -4.957   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      23.616  -3.889   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.876  -6.452   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.177  -2.608   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.807  -1.113   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.478   1.236   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.368   0.168   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.889   0.596   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.779  -0.472   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.300  -0.045   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.930   1.450   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.450   1.877   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.340   0.809   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.080   3.372   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.190  -1.113   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.710  -0.686   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.601  -1.754   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.121  -1.326   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       6.970  -3.248   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   51                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   45                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   41                                                  
CONECT   13   12   14   42                                                  
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   21   27                                                       
CONECT   27   26   14   28                                                  
CONECT   28   27   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41                                                       
CONECT   41   40   12   28                                                  
CONECT   42   13   43                                                       
CONECT   43   42   10   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44    8   46                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   46    6   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  120    0
END

View in JSmol

Synonyms

Value	Source
[(16S,18R,19S,20R,21R,23S,25R)-4,5,10,11,19,20-Hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0,.0,.0,.0,]hexacosa-1(14),2,4,6,8,10,12-heptaen-21-yl]methyl acetic acid	Generator

Chemical Formula

C₃₇H₃₆O₁₈

Average Mass

768.6770 Da

Monoisotopic Mass

768.19016 Da

IUPAC Name

[(16S,18R,19S,20R,21R,23S,25R)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{16,25}.0^{18,23}]hexacosa-1(14),2,4,6,8,10,12-heptaen-21-yl]methyl acetate

Traditional Name

[(16S,18R,19S,20R,21R,23S,25R)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0^{2,7}.0^{8,13}.0^{16,25}.0^{18,23}]hexacosa-1(14),2,4,6,8,10,12-heptaen-21-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC[C@H]1O[C@H]2O[C@@H]3CC4=C(O[C@@H]3O[C@@H]2[C@@H](OC(C)=O)[C@@H]1OC(C)=O)C1=CC(OC(C)=O)=C(OC(C)=O)C=C1C1=CC(OC(C)=O)=C(OC(C)=O)C=C41

InChI Identifier

InChI=1S/C37H36O18/c1-14(38)45-13-31-33(50-19(6)43)34(51-20(7)44)35-37(53-31)52-30-12-25-23-10-27(47-16(3)40)26(46-15(2)39)8-21(23)22-9-28(48-17(4)41)29(49-18(5)42)11-24(22)32(25)54-36(30)55-35/h8-11,30-31,33-37H,12-13H2,1-7H3/t30-,31-,33-,34+,35-,36-,37-/m1/s1

InChI Key

DKDNMYNKFVQBIE-ZTRBXSKRSA-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
Molineria capitulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrols. Phenanthrols are compounds containing a phenanthrene (or its hydrogenated derivative) to which a hydroxyl group is attached.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Phenanthrols

Direct Parent

Phenanthrols

Alternative Parents

Substituents

Phenanthrol
Naphthopyran
Chromane
Benzopyran
Naphthalene
1-benzopyran
Pyran
Oxane
Monosaccharide
Para-dioxane
Carboxylic acid ester
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	1.98	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	221.02 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	176.61 m³·mol⁻¹	ChemAxon
Polarizability	77.11 Å³	ChemAxon
Number of Rings	6	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

163031298

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate (NP0290415)

MOL for NP0290415 ([(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate)

3D MOL for NP0290415 ([(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate)

3D SDF for NP0290415 ([(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate)

3D-SDF for NP0290415 ([(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate)

PDB for NP0290415 ([(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate)

3D PDB for NP0290415 ([(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate)

SMILES for NP0290415 ([(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate)

INCHI for NP0290415 ([(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate)

Structure for NP0290415 ([(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate)

3D Structure for NP0290415 ([(16s,18r,19s,20r,21r,23s,25r)-4,5,10,11,19,20-hexakis(acetyloxy)-15,17,22,24-tetraoxahexacyclo[12.12.0.0²,⁷.0⁸,¹³.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2(7),3,5,8(13),9,11-heptaen-21-yl]methyl acetate)