NP-MRD: Showing NP-Card for methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate (NP0330019)

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Record Information

Version

2.0

Created at

2022-09-12 14:59:07 UTC

Updated at

2022-09-12 14:59:07 UTC

NP-MRD ID

NP0330019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate

Description

Methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]Tetracosane-11-carboxylate belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group. methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate is found in Galphimia glauca. Methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]Tetracosane-11-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251516222D          

 48 53  0  0  0  0            999 V2000
    5.5224   -5.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -4.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -4.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -3.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273   -4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -4.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547   -3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9772   -4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323   -2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347   -1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596   -1.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821   -2.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1296   -1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5286    0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961   -2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8282   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2086   -2.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1585   -3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8787   -4.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4834   -4.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8866   -4.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918   -4.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3796   -3.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122   -1.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5147   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -1.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -2.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -4.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -3.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -1.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -2.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  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  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 13 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 10 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
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   -4.5483    0.5994    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614    0.0694    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    0.4357   -0.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2319    1.1878   -1.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7605    0.7254   -2.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7113    1.5010   -3.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4069   -0.4182   -2.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    1.0776   -0.3697 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0075    0.4128   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749   -0.8843   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -0.7907    0.3798 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6594   -0.2766   -0.0351 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.0705   -2.5293   -4.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2577    0.3687   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    0.4960   -0.6856 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4022   -0.5850   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5478   -0.3365    0.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 44  1  0
 44 42  1  0
 42 43  2  0
 41 42  1  1
 41 40  1  0
 40 39  1  0
 39 37  1  0
 37 38  1  1
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 36 35  1  0
 35 34  1  0
 34 33  1  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
 13 41  1  0
 46  9  1  0
 46 41  1  0
 15 37  1  0
 22 36  1  0
 33 35  1  0
 45 93  1  0
 45 94  1  0
 45 95  1  0
 40 91  1  0
 40 92  1  0
 39 89  1  0
 39 90  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 36 85  1  1
 35 84  1  6
 33 83  1  6
 28 79  1  6
 29 80  1  0
 29 81  1  0
 29 82  1  0
 23 74  1  0
 23 75  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
 21 72  1  0
 21 73  1  0
 16 68  1  1
 19 69  1  0
 19 70  1  0
 19 71  1  0
 15 67  1  6
 14 64  1  0
 14 65  1  0
 14 66  1  0
 12 62  1  0
 12 63  1  0
 11 60  1  0
 11 61  1  0
 10 57  1  0
 10 58  1  0
 10 59  1  0
  4 53  1  6
  3 51  1  0
  3 52  1  0
  1 49  1  0
  1 50  1  0
 48 97  1  0
 48 98  1  0
 47 96  1  0
  7 54  1  0
  7 55  1  0
  7 56  1  0
M  END


  Mrv1533004251516222D          

 48 53  0  0  0  0            999 V2000
    5.5224   -5.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9249   -4.7603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -4.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -4.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -3.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3273   -4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -4.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5547   -3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9772   -4.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1323   -2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5347   -1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596   -1.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7821   -2.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1296   -1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0029   -0.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5286    0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8246   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5961   -2.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8282   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2086   -2.9949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1585   -3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8787   -4.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4834   -4.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8866   -4.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6918   -4.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3796   -3.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1122   -1.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5147   -0.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0922    0.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396   -0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098   -1.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8849   -1.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2350   -1.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -2.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301   -3.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526   -4.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -4.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0800   -3.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052   -4.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -1.9374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852   -1.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -2.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627   -1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  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  1  0  0  0  0
 25 26  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 27  1  0  0  0  0
 13 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 10 32  1  0  0  0  0
  5 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C12CCC3(C)C4C5OC5C(=O)OC(C)C4(COC(C)=O)CC(OC(C)=O)C3C1(C)CCC1(C)C(CC(=C)CC21O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O12/c1-18-14-24(47-22(5)39)32(7)11-12-33(8)27-23(46-21(4)38)16-34(17-44-20(3)37)19(2)45-29(40)26-25(48-26)28(34)31(27,6)10-13-35(33,30(41)43-9)36(32,42)15-18/h19,23-28,42H,1,10-17H2,2-9H3

> <INCHI_KEY>
OPFVYGDWJRPXPA-UHFFFAOYSA-N

> <FORMULA>
C36H50O12

> <MOLECULAR_WEIGHT>
674.784

> <EXACT_MASS>
674.33022705

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.64149651402161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.1794898206666664

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.602321395308188

> <JCHEM_PKA_STRONGEST_BASIC>
-3.410144621692198

> <JCHEM_POLAR_SURFACE_AREA>
164.26

> <JCHEM_REFRACTIVITY>
165.92870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      10.309 -10.230   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.060  -8.886   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.271  -7.563   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.038  -8.486   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.022  -6.219   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.811  -7.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.351  -7.520   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.102  -6.176   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.891  -7.498   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.314  -4.853   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.065  -3.509   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.605  -3.487   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.393  -4.810   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.042  -3.413   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.157  -2.153   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      16.805  -0.756   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.920   0.504   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      18.339  -0.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.913  -4.559   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.346  -3.081   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      19.056  -5.591   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.963  -7.128   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.307  -7.879   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.702  -8.013   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.588  -9.076   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.225  -7.580   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.642  -6.154   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.276  -2.186   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.027  -0.842   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.239   0.481   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.567  -0.820   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.774  -4.875   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.525  -3.530   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.985  -3.552   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.445  -3.573   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.694  -4.918   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.905  -3.595   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.154  -4.939   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.403  -6.284   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.191  -7.606   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.440  -8.951   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.731  -7.585   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.483  -6.240   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.343  -7.774   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.366  -3.616   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.826  -3.638   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.074  -4.982   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.037  -2.315   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   32   43                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   27                                             
CONECT    9    8                                                            
CONECT   10    8   11   32                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   19   27                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24   26                                                       
CONECT   26   25   24   27                                                  
CONECT   27   26    8   13                                                  
CONECT   28   11   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   10    5   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   43                                             
CONECT   37   36                                                            
CONECT   38   36   39   45                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42    5   36   44                                             
CONECT   44   43                                                            
CONECT   45   38   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0,.0,.0,.0,]tetracosane-11-carboxylic acid	Generator
Methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylic acid	Generator

Chemical Formula

C₃₆H₅₀O₁₂

Average Mass

674.7840 Da

Monoisotopic Mass

674.33023 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C12CCC3(C)C4C5OC5C(=O)OC(C)C4(COC(C)=O)CC(OC(C)=O)C3C1(C)CCC1(C)C(CC(=C)CC21O)OC(C)=O

InChI Identifier

InChI=1S/C36H50O12/c1-18-14-24(47-22(5)39)32(7)11-12-33(8)27-23(46-21(4)38)16-34(17-44-20(3)37)19(2)45-29(40)26-25(48-26)28(34)31(27,6)10-13-35(33,30(41)43-9)36(32,42)15-18/h19,23-28,42H,1,10-17H2,2-9H3

InChI Key

OPFVYGDWJRPXPA-UHFFFAOYSA-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
Galphimia glauca	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxysteroids. Hydroxysteroids are compounds containing an steroid backbone, with at least one hydrogen substituted by a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

Hydroxysteroids

Alternative Parents

Substituents

10-hydroxysteroid
Hydroxysteroid
Pentacarboxylic acid or derivatives
Caprolactone
Oxepane
Cyclic alcohol
Tertiary alcohol
Methyl ester
Lactone
Carboxylic acid ester
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.97	ALOGPS
logP	2.18	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.6	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	164.26 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	165.93 m³·mol⁻¹	ChemAxon
Polarizability	70.64 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

85368592

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate (NP0330019)

MOL for NP0330019 (methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate)

3D MOL for NP0330019 (methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate)

3D SDF for NP0330019 (methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate)

3D-SDF for NP0330019 (methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate)

PDB for NP0330019 (methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate)

3D PDB for NP0330019 (methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate)

SMILES for NP0330019 (methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate)

INCHI for NP0330019 (methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate)

Structure for NP0330019 (methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate)

3D Structure for NP0330019 (methyl 6,24-bis(acetyloxy)-22-[(acetyloxy)methyl]-10-hydroxy-2,5,14,21-tetramethyl-8-methylidene-19-oxo-17,20-dioxahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁵,²².0¹⁶,¹⁸]tetracosane-11-carboxylate)