NP-MRD: Showing NP-Card for 2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate (NP0263290)

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Record Information

Version

2.0

Created at

2022-09-08 06:25:49 UTC

Updated at

2022-09-08 06:25:49 UTC

NP-MRD ID

NP0263290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate

Description

2',12',14'-Tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-15'-yl 3-methylbutanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. 2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate is found in Junceella juncea. 2',12',14'-Tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-8',10'-dien-15'-yl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506592D          

 54 57  0  0  0  0            999 V2000
   -0.1826   -1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    2.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    1.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    3.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    3.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    4.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    5.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    3.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    1.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323    0.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    1.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    0.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    4.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    4.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    5.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    6.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818    5.9776    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 16  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
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    1.1466   -0.0646   -1.4758 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3827   -1.2253   -2.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2443   -2.3571   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8824   -2.5038   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -3.0511    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7828   -1.4958    2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -3.7928    0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7669   -3.4361    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943   -4.8685    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    0.7870    2.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    1.9193    2.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
 38 40  1  0
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 35 34  1  0
 34 33  1  0
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 16 14  1  0
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 14 12  1  0
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 10  9  1  0
  9  8  1  0
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  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 54  1  0
 54 53  2  0
 53 48  1  0
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 49 50  1  0
 50 51  1  0
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 48 46  1  0
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 46 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 41 33  1  0
 22 24  1  6
 46 21  1  0
  8 14  1  0
 39 88  1  0
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 40 93  1  0
 37 85  1  0
 37 86  1  0
 33 84  1  1
 25 74  1  6
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 29 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 31 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 23 72  1  0
 23 73  1  0
 21 71  1  1
 16 67  1  6
 19 68  1  0
 19 69  1  0
 19 70  1  0
 15 66  1  0
 12 62  1  6
 13 63  1  0
 13 64  1  0
 13 65  1  0
  8 61  1  1
  7 60  1  0
  5 58  1  0
  5 59  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
 54106  1  0
 53105  1  0
 48101  1  1
 51102  1  0
 51103  1  0
 51104  1  0
 47 98  1  0
 47 99  1  0
 47100  1  0
 41 94  1  1
 44 95  1  0
 44 96  1  0
 44 97  1  0
M  END


  Mrv1533004241506592D          

 54 57  0  0  0  0            999 V2000
   -0.1826   -1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    2.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    1.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    3.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    3.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    4.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    5.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    4.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    3.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    1.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323    0.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    1.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    0.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    4.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983    4.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451    5.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    6.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818    5.9776    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 16  1  4  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  4  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
  8 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 23 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0263290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1C(OC(=O)CC(C)C)C2(CO2)C2C(OC(C)=O)C3(O)C(C)C(=O)OC3C=C(COC(C)=O)C=CC(OC(C)=O)C2(C)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O16/c1-18(2)13-28(43)53-30-32(50-23(8)41)36(10)26(49-22(7)40)12-11-25(16-47-21(6)39)15-27-38(46,20(5)35(45)52-27)34(51-24(9)42)31(36)37(17-48-37)33(30)54-29(44)14-19(3)4/h11-12,15,18-20,26-27,30-34,46H,13-14,16-17H2,1-10H3

> <INCHI_KEY>
DAZQVNSICLLOSD-UHFFFAOYSA-N

> <FORMULA>
C38H52O16

> <MOLECULAR_WEIGHT>
764.818

> <EXACT_MASS>
764.325535594

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.13409009150851

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
1.9449889866666659

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.354625846121703

> <JCHEM_PKA_STRONGEST_BASIC>
-3.955886654906366

> <JCHEM_POLAR_SURFACE_AREA>
216.85999999999999

> <JCHEM_REFRACTIVITY>
183.18590000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -0.341  -2.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.034  -2.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.322  -2.919   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.122  -0.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.497   0.156   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.785  -0.688   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.584   1.694   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.960   2.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.047   3.924   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.759   4.769   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.384   4.076   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.296   2.538   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.096   4.920   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.422   4.618   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.134   5.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.509   6.155   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.222   6.999   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.309   8.537   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.021   9.381   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.684   9.230   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.885   6.848   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.172   6.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.548   6.697   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.836   5.852   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.748   4.315   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.832   3.221   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.127   1.852   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.820   0.477   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.932   2.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.514   1.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.373   3.622   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.530   2.609   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.085   4.466   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.998   2.929   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.286   2.084   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.661   2.777   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.198   0.547   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.710   3.773   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.623   2.236   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.160   2.148   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.316   0.860   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.247   1.542   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.160   0.005   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.448  -0.839   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.823  -0.146   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.361  -2.377   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.648  -3.221   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.561  -4.759   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.024  -2.528   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.635   8.234   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.010   8.928   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.098  10.465   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.810  11.309   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.473  11.158   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   42                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16   38                                             
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   50                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   31                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   25   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   14   39                                                  
CONECT   39   38   40   41   42                                             
CONECT   40   39   41                                                       
CONECT   41   40   39                                                       
CONECT   42   39    8   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   23   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Value	Source
2',12',14'-Tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-8',10'-dien-15'-yl 3-methylbutanoic acid	Generator
2',12',14'-Tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-15'-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₃₈H₅₂O₁₆

Average Mass

764.8180 Da

Monoisotopic Mass

764.32554 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1C(OC(=O)CC(C)C)C2(CO2)C2C(OC(C)=O)C3(O)C(C)C(=O)OC3C=C(COC(C)=O)C=CC(OC(C)=O)C2(C)C1OC(C)=O

InChI Identifier

InChI=1S/C38H52O16/c1-18(2)13-28(43)53-30-32(50-23(8)41)36(10)26(49-22(7)40)12-11-25(16-47-21(6)39)15-27-38(46,20(5)35(45)52-27)34(51-24(9)42)31(36)37(17-48-37)33(30)54-29(44)14-19(3)4/h11-12,15,18-20,26-27,30-34,46H,13-14,16-17H2,1-10H3

InChI Key

DAZQVNSICLLOSD-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
Junceella juncea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Briarane diterpenoid
Fatty acid ester
Gamma butyrolactone
Fatty acyl
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen 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	3.03	ALOGPS
logP	1.94	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.35	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	216.86 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	183.19 m³·mol⁻¹	ChemAxon
Polarizability	77.13 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate (NP0263290)

MOL for NP0263290 (2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

3D MOL for NP0263290 (2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

3D SDF for NP0263290 (2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

3D-SDF for NP0263290 (2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

PDB for NP0263290 (2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

3D PDB for NP0263290 (2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

SMILES for NP0263290 (2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

INCHI for NP0263290 (2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

Structure for NP0263290 (2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)

3D Structure for NP0263290 (2',12',14'-tris(acetyloxy)-9'-[(acetyloxy)methyl]-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-8',10'-dien-16'-yl 3-methylbutanoate)