NP-MRD: Showing NP-Card for viteagnusin E (NP0037598)

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Record Information

Version

2.0

Created at

2021-06-20 20:29:10 UTC

Updated at

2021-06-30 00:09:53 UTC

NP-MRD ID

NP0037598

Secondary Accession Numbers

None

Natural Product Identification

Common Name

viteagnusin E

Provided By

JEOL Database JEOL Logo

Description

viteagnusin E is found in Vitex agnus-castus. viteagnusin E was first documented in 2008 (Ono, M., et al.). Based on a literature review very few articles have been published on Acetic acid (4aS,5R,5'S,5''R)-5''-butoxy-1,2,3,4,4a,7,8,8aalpha-octahydro-1,1,4abeta,6alpha-tetramethyl-2''-oxodispiro[naphthalene-5(6H),2'-oxolane-5',4''-oxolane]-8beta-yl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122293D          

 74 77  0  0  0  0            999 V2000
   -2.3044   -0.7663    6.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.3542    5.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8074    1.1535    5.5316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5930    1.5854    5.1064 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9062    0.9839    3.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    1.2847    3.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4773    2.6708    3.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    2.7675    2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    3.8021    2.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    1.4270    1.7488 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5670    0.6452    2.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7088   -0.8623    2.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4173   -1.3726    1.5367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0127   -0.3044    0.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6129    0.9199    1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -0.6218   -0.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0977   -0.9547   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    0.5286   -1.9039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1730    0.8082   -2.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7995   -0.3106   -2.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -0.3522   -4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -1.5720   -4.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    0.4695   -4.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    1.0788   -0.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3124    1.6548   -0.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3316    0.7696   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    3.0091   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    1.9686    0.6322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6621    0.8256    1.6166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1963    0.4116    1.7076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5797   -0.0779    0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2397   -1.4409    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -0.5221    5.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -1.8456    6.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -0.2590    7.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.9065    4.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961   -0.6426    6.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    1.6927    6.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    1.4307    4.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    1.2838    5.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    2.6760    5.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.9198    4.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    1.5550    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    1.0242    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -1.2070    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -1.2323    3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -1.4558    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -2.3732    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -1.5214   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.8730   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -0.1434   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -1.1391   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    0.2779   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    1.4406   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    1.6986   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -2.4697   -4.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -1.5988   -5.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -1.5376   -4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.9342   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.2386   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -0.2147   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.6370   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    2.8783   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    3.5092   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    3.6932   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079    2.8446    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    2.2517    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    1.1570    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -0.0198    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -0.3589    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    1.2872    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -1.4033    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.8539   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -2.1927    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 10  8  1  0  0  0  0
 16 18  1  0  0  0  0
  8  7  1  0  0  0  0
 11 12  1  0  0  0  0
 24 31  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  6  0  0  0
 13 14  1  0  0  0  0
 25 27  1  0  0  0  0
  7  6  1  0  0  0  0
 16 17  1  0  0  0  0
  6 11  1  0  0  0  0
 31 32  1  6  0  0  0
 14 15  1  1  0  0  0
 24 59  1  1  0  0  0
 11 10  1  0  0  0  0
 19 20  1  0  0  0  0
  6  5  1  0  0  0  0
 31 14  1  0  0  0  0
  8  9  2  0  0  0  0
 29 28  1  0  0  0  0
 20 21  1  0  0  0  0
 29 30  1  0  0  0  0
 21 23  2  0  0  0  0
 28 25  1  0  0  0  0
 21 22  1  0  0  0  0
 25 24  1  0  0  0  0
  5  4  1  0  0  0  0
 31 30  1  0  0  0  0
  4  3  1  0  0  0  0
 24 19  1  0  0  0  0
  3  2  1  0  0  0  0
 14 16  1  0  0  0  0
  2  1  1  0  0  0  0
 11 15  1  6  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
  6 42  1  1  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 19 55  1  6  0  0  0
 16 49  1  6  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
   -2.3044   -0.7663    6.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.3542    5.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    1.1535    5.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    1.5854    5.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    0.9839    3.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    1.2847    3.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4773    2.6708    3.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    2.7675    2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    3.8021    2.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    1.4270    1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    0.6452    2.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7088   -0.8623    2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173   -1.3726    1.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0127   -0.3044    0.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6129    0.9199    1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -0.6218   -0.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0977   -0.9547   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    0.5286   -1.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730    0.8082   -2.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7995   -0.3106   -2.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -0.3522   -4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -1.5720   -4.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    0.4695   -4.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    1.0788   -0.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3124    1.6548   -0.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3316    0.7696   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6161    2.6760    5.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.9198    4.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7119    1.0242    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -1.2070    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -1.2323    3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6425    1.2872    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9314   -1.8539   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -2.1927    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  8  1  0
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  8  7  1  0
 11 12  1  0
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  7  6  1  0
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  6 11  1  0
 31 32  1  6
 14 15  1  1
 24 59  1  1
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  6  5  1  0
 31 14  1  0
  8  9  2  0
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  5  4  1  0
 31 30  1  0
  4  3  1  0
 24 19  1  0
  3  2  1  0
 14 16  1  0
  2  1  1  0
 11 15  1  6
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  6 42  1  1
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 13 47  1  0
 13 48  1  0
 29 68  1  0
 29 69  1  0
 28 66  1  0
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 30 71  1  0
 19 55  1  6
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 18 53  1  0
 18 54  1  0
 26 60  1  0
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 27 63  1  0
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 17 50  1  0
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 32 72  1  0
 32 73  1  0
 32 74  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
  4 40  1  0
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  3 38  1  0
  3 39  1  0
  2 36  1  0
  2 37  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END


  Mrv1652306202122293D          

 74 77  0  0  0  0            999 V2000
   -2.3044   -0.7663    6.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.3542    5.7777 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8074    1.1535    5.5316 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5930    1.5854    5.1064 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9062    0.9839    3.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    1.2847    3.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4773    2.6708    3.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    2.7675    2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    3.8021    2.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    1.4270    1.7488 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5670    0.6452    2.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7088   -0.8623    2.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4173   -1.3726    1.5367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0127   -0.3044    0.5054 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6129    0.9199    1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -0.6218   -0.9237 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0977   -0.9547   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221    0.5286   -1.9039 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1730    0.8082   -2.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7995   -0.3106   -2.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -0.3522   -4.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -1.5720   -4.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    0.4695   -4.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8391    1.0788   -0.6989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3124    1.6548   -0.7901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3316    0.7696   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    3.0091   -1.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    1.9686    0.6322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6621    0.8256    1.6166 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1963    0.4116    1.7076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5797   -0.0779    0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2397   -1.4409    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0254   -0.5221    5.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -1.8456    6.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6116   -0.9065    4.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5236    1.4307    4.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    1.2838    5.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    2.6760    5.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9177    0.9198    4.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991    1.5550    0.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7119    1.0242    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -1.2070    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -1.2323    3.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -1.4558    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -2.3732    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072   -1.5214   -1.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.8730   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -0.1434   -0.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -1.1391   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513    0.2779   -2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297    1.4406   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    1.6986   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -2.4697   -4.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -1.5988   -5.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -1.5376   -4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.9342   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.2386   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -0.2147   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.6370   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    2.8783   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    3.5092   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    3.6932   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079    2.8446    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    2.2517    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    1.1570    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -0.0198    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -0.3589    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    1.2872    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -1.4033    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.8539   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -2.1927    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
 10  8  1  0  0  0  0
 16 18  1  0  0  0  0
  8  7  1  0  0  0  0
 11 12  1  0  0  0  0
 24 31  1  0  0  0  0
 12 13  1  0  0  0  0
 25 26  1  6  0  0  0
 13 14  1  0  0  0  0
 25 27  1  0  0  0  0
  7  6  1  0  0  0  0
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 31 32  1  6  0  0  0
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 11 10  1  0  0  0  0
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 31 14  1  0  0  0  0
  8  9  2  0  0  0  0
 29 28  1  0  0  0  0
 20 21  1  0  0  0  0
 29 30  1  0  0  0  0
 21 23  2  0  0  0  0
 28 25  1  0  0  0  0
 21 22  1  0  0  0  0
 25 24  1  0  0  0  0
  5  4  1  0  0  0  0
 31 30  1  0  0  0  0
  4  3  1  0  0  0  0
 24 19  1  0  0  0  0
  3  2  1  0  0  0  0
 14 16  1  0  0  0  0
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 11 15  1  6  0  0  0
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 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 17 50  1  0  0  0  0
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 17 52  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
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 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037598

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2(O[C@]3(C([H])([H])C(=O)O[C@@]3([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H42O6/c1-7-8-14-29-22-25(16-20(28)31-22)12-13-26(32-25)17(2)15-19(30-18(3)27)21-23(4,5)10-9-11-24(21,26)6/h17,19,21-22H,7-16H2,1-6H3/t17-,19-,21+,22-,24+,25+,26-/m1/s1

> <INCHI_KEY>
CFJIARCTYBJYBE-JPLPLTHCSA-N

> <FORMULA>
C26H42O6

> <MOLECULAR_WEIGHT>
450.616

> <EXACT_MASS>
450.298139072

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
50.23550032249592

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,2''R,4R,4aS,5'S,8aS)-2''-butoxy-2,5,5,8a-tetramethyl-5''-oxo-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4-yl acetate

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.068892520666664

> <ALOGPS_LOGS>
-6.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.99375915533004

> <JCHEM_POLAR_SURFACE_AREA>
71.06

> <JCHEM_REFRACTIVITY>
119.31329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,2''R,4R,4aS,5'S,8aS)-2''-butoxy-2,5,5,8a-tetramethyl-5''-oxo-hexahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
   -2.3044   -0.7663    6.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.3542    5.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8074    1.1535    5.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    1.5854    5.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9062    0.9839    3.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    1.2847    3.4198 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4773    2.6708    3.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5023    2.7675    2.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    3.8021    2.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    1.4270    1.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    0.6452    2.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1730    0.8082   -2.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7995   -0.3106   -2.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4267   -1.5720   -4.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    0.4695   -4.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3277    1.2838    5.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4807   -1.5376   -4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.9342   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.2386   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9873   -2.1927    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.304  -0.766   6.182  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.898  -0.354   5.778  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.807   1.153   5.532  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.593   1.585   5.106  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.906   0.984   3.853  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.222   1.285   3.420  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.477   2.671   3.242  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.502   2.768   2.348  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.108   3.802   2.117  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.826   1.427   1.749  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.567   0.645   2.063  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.709  -0.862   2.144  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.417  -1.373   1.537  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.013  -0.304   0.505  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.613   0.920   1.008  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.604  -0.622  -0.924  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.098  -0.955  -1.007  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.322   0.529  -1.904  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.173   0.808  -2.071  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.800  -0.311  -2.722  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.722  -0.352  -4.081  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.427  -1.572  -4.589  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.164   0.470  -4.793  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.839   1.079  -0.699  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.312   1.655  -0.790  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.332   0.770  -1.532  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.298   3.009  -1.553  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.838   1.969   0.632  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.662   0.826   1.617  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.196   0.412   1.708  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.580  -0.078   0.366  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.240  -1.441   0.029  0.00  0.00           C+0
HETATM   33  H   UNK     0      -3.025  -0.522   5.395  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.347  -1.846   6.359  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.613  -0.259   7.102  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.612  -0.907   4.876  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.196  -0.643   6.569  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.088   1.693   6.444  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.524   1.431   4.749  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.328   1.284   5.862  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.616   2.676   5.005  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.918   0.920   4.190  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.999   1.555   0.679  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.712   1.024   2.249  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.577  -1.207   1.578  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.848  -1.232   3.166  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.683  -1.456   2.343  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.522  -2.373   1.106  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.107  -1.521  -1.305  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.333  -1.873  -0.463  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.726  -0.143  -0.639  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.390  -1.139  -2.048  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.751   0.278  -2.882  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.830   1.441  -1.565  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.273   1.699  -2.701  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.948  -2.470  -4.190  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.363  -1.599  -5.681  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.481  -1.538  -4.302  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.270   1.934  -0.298  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.324   1.239  -1.524  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.459  -0.215  -1.088  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.069   0.637  -2.585  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.084   2.878  -2.618  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.272   3.509  -1.484  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.549   3.693  -1.139  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.308   2.845   1.031  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.898   2.252   0.597  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.998   1.157   2.607  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.303  -0.020   1.349  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.114  -0.359   2.480  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.643   1.287   2.059  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.327  -1.403   0.023  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.931  -1.854  -0.931  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.987  -2.193   0.786  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    3    1   36   37                                             
CONECT    3    4    2   38   39                                             
CONECT    4    5    3   40   41                                             
CONECT    5    6    4                                                       
CONECT    6    7   11    5   42                                             
CONECT    7    8    6                                                       
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10    8   11   43   44                                             
CONECT   11   12    6   10   15                                             
CONECT   12   11   13   45   46                                             
CONECT   13   12   14   47   48                                             
CONECT   14   13   15   31   16                                             
CONECT   15   14   11                                                       
CONECT   16   18   17   14   49                                             
CONECT   17   16   50   51   52                                             
CONECT   18   19   16   53   54                                             
CONECT   19   18   20   24   55                                             
CONECT   20   19   21                                                       
CONECT   21   20   23   22                                                  
CONECT   22   21   56   57   58                                             
CONECT   23   21                                                            
CONECT   24   31   59   25   19                                             
CONECT   25   26   27   28   24                                             
CONECT   26   25   60   61   62                                             
CONECT   27   25   63   64   65                                             
CONECT   28   29   25   66   67                                             
CONECT   29   28   30   68   69                                             
CONECT   30   29   31   70   71                                             
CONECT   31   24   32   14   30                                             
CONECT   32   31   72   73   74                                             
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    6                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   13                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  154    0
END

RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
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    4.1083    3.8021    2.1168 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5670    0.6452    2.0632 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3277    1.2838    5.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8297    1.4406   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    1.6986   -2.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9479   -2.4697   -4.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -1.5988   -5.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -1.5376   -4.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2697    1.9342   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3238    1.2386   -1.5242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -0.2147   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0689    0.6370   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    2.8783   -2.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    3.5092   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5490    3.6932   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3079    2.8446    1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8983    2.2517    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    1.1570    2.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3026   -0.0198    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144   -0.3589    2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    1.2872    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3270   -1.4033    0.0227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.8539   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -2.1927    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
 10  8  1  0
 16 18  1  0
  8  7  1  0
 11 12  1  0
 24 31  1  0
 12 13  1  0
 25 26  1  6
 13 14  1  0
 25 27  1  0
  7  6  1  0
 16 17  1  0
  6 11  1  0
 31 32  1  6
 14 15  1  1
 24 59  1  1
 11 10  1  0
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  6  5  1  0
 31 14  1  0
  8  9  2  0
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 28 25  1  0
 21 22  1  0
 25 24  1  0
  5  4  1  0
 31 30  1  0
  4  3  1  0
 24 19  1  0
  3  2  1  0
 14 16  1  0
  2  1  1  0
 11 15  1  6
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  6 42  1  1
 12 45  1  0
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 28 67  1  0
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 26 60  1  0
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 27 63  1  0
 27 64  1  0
 27 65  1  0
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 17 51  1  0
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 32 72  1  0
 32 73  1  0
 32 74  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
  4 40  1  0
  4 41  1  0
  3 38  1  0
  3 39  1  0
  2 36  1  0
  2 37  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
M  END

View in JSmol

Synonyms

Value	Source
Acetate (4as,5R,5's,5''r)-5''-butoxy-1,2,3,4,4a,7,8,8aalpha-octahydro-1,1,4abeta,6a-tetramethyl-2''-oxodispiro[naphthalene-5(6H),2'-oxolane-5',4''-oxolane]-8b-yl ester	Generator
Acetate (4as,5R,5's,5''r)-5''-butoxy-1,2,3,4,4a,7,8,8aalpha-octahydro-1,1,4abeta,6alpha-tetramethyl-2''-oxodispiro[naphthalene-5(6H),2'-oxolane-5',4''-oxolane]-8beta-yl ester	Generator
Acetate (4as,5R,5's,5''r)-5''-butoxy-1,2,3,4,4a,7,8,8aalpha-octahydro-1,1,4abeta,6α-tetramethyl-2''-oxodispiro[naphthalene-5(6H),2'-oxolane-5',4''-oxolane]-8β-yl ester	Generator
Acetic acid (4as,5R,5's,5''r)-5''-butoxy-1,2,3,4,4a,7,8,8aalpha-octahydro-1,1,4abeta,6a-tetramethyl-2''-oxodispiro[naphthalene-5(6H),2'-oxolane-5',4''-oxolane]-8b-yl ester	Generator
Acetic acid (4as,5R,5's,5''r)-5''-butoxy-1,2,3,4,4a,7,8,8aalpha-octahydro-1,1,4abeta,6α-tetramethyl-2''-oxodispiro[naphthalene-5(6H),2'-oxolane-5',4''-oxolane]-8β-yl ester	Generator

Chemical Formula

C₂₆H₄₂O₆

Average Mass

450.6160 Da

Monoisotopic Mass

450.29814 Da

IUPAC Name

(1R,2R,2''R,4R,4aS,5'S,8aS)-2''-butoxy-2,5,5,8a-tetramethyl-5''-oxo-octahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4-yl acetate

Traditional Name

(1R,2R,2''R,4R,4aS,5'S,8aS)-2''-butoxy-2,5,5,8a-tetramethyl-5''-oxo-hexahydro-2H-dispiro[naphthalene-1,2':5',3''-bis(oxolane)]-4-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])C(=O)O[C@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2(O[C@]3(C([H])([H])C(=O)O[C@@]3([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12[H]

InChI Identifier

InChI=1S/C26H42O6/c1-7-8-14-29-22-25(16-20(28)31-22)12-13-26(32-25)17(2)15-19(30-18(3)27)21-23(4,5)10-9-11-24(21,26)6/h17,19,21-22H,7-16H2,1-6H3/t17-,19-,21+,22-,24+,25+,26-/m1/s1

InChI Key

CFJIARCTYBJYBE-JPLPLTHCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Vitex agnus-castus	JEOL database	Ono, M., et al, Chem. Pharm. Bull. 56, 1621 (2008)

Chemical Taxonomy

Classification

Not classified

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	4.98	ALOGPS
logP	5.07	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	71.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.31 m³·mol⁻¹	ChemAxon
Polarizability	50.24 Å³	ChemAxon
Number of Rings	4	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

25132133

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ono, M., et al. (2008). Ono, M., et al, Chem. Pharm. Bull. 56, 1621 (2008). Chem. Pharm. Bull..

Showing NP-Card for viteagnusin E (NP0037598)

MOL for NP0037598 (viteagnusin E)

3D MOL for NP0037598 (viteagnusin E)

3D SDF for NP0037598 (viteagnusin E)

3D-SDF for NP0037598 (viteagnusin E)

PDB for NP0037598 (viteagnusin E)

3D PDB for NP0037598 (viteagnusin E)

SMILES for NP0037598 (viteagnusin E)

INCHI for NP0037598 (viteagnusin E)

Structure for NP0037598 (viteagnusin E)

3D Structure for NP0037598 (viteagnusin E)