NP-MRD: Showing NP-Card for methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate (NP0254506)

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Record Information

Version

2.0

Created at

2022-09-07 18:41:52 UTC

Updated at

2022-09-07 18:41:53 UTC

NP-MRD ID

NP0254506

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate

Description

Methyl 2-[8,13-bis(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-3-en-14-ylidene]-6-methylhept-5-enoate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review very few articles have been published on methyl 2-[8,13-bis(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-3-en-14-ylidene]-6-methylhept-5-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072220412D          

 42 45  0  0  0  0            999 V2000
    0.5339    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -1.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -3.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -5.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -4.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -5.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -6.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -5.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -4.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    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
  5  3  1  4  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  2  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
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 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  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 24 41  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
    6.2240   -2.6294   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -1.6452   -1.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9684   -1.9756   -0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -3.1929   -0.9932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -0.9597   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199    0.4433   -0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    0.8504   -1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    2.2614   -1.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7416    2.5500   -2.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2646    3.9324   -2.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7298    1.4728   -2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -1.2932   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1927   -2.6108   -0.1290 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7411   -3.5876    0.7496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8235   -4.9293    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681   -6.0208    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -5.1871   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -2.3658    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -1.0008   -0.1356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4794   -1.0585   -1.6437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326   -0.2564    0.2755 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7924    0.1038    1.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5567    0.6637    2.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    0.9351    0.9986 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4384    1.9735    1.0838 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0729    2.9674    2.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178    2.7495   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    3.4377   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718    3.4952    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6130    4.2201   -0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7818    2.6508    1.2317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2211    2.2354    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385    1.4427    1.1890 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1023    0.5512    0.0141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0657   -0.4095    0.3919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656   -0.5234   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2997   -1.5358    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4446    0.2500   -1.2287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8748   -0.1038   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588   -0.3625   -1.7125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -0.3791    0.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3522   -1.3795    1.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1992   -2.1829   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8198   -3.2101   -2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3601   -3.3450   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    0.5514    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    1.1715   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8089    0.2272   -2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820    0.7214   -2.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8017    3.0364   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2811    3.9024   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6123    4.6300   -1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4486    4.3530   -3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169    0.6491   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5301    1.0836   -3.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7775    1.8633   -2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -3.1085   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -7.0018    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714   -6.1175    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -5.8814    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -2.4666    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -3.1765   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283   -0.0545   -2.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800   -1.3112   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1027   -1.8595   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453    0.5824   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123   -0.6457    2.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4790    0.9915    1.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057    1.6115    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0024   -0.0229    2.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040    1.4268    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497    3.9268    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1570    2.5620    3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    3.3009    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    2.7503   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    3.9921   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058    3.1921    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7325    2.9602    2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8202    2.2712    0.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667    1.2661    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    0.9760    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298    1.1562   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1957   -1.0464    0.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6070   -2.0121   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8777   -2.3320    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -2.3164    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -1.6752    2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645   -1.1691    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
  9 11  1  0
  5 12  2  0
 12 13  1  0
 13 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  2  0
 34 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  1
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 21 12  1  0
 41 24  1  0
 41 19  1  0
 33 25  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
  7 49  1  0
  8 50  1  0
 10 51  1  0
 10 52  1  0
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 11 54  1  0
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 11 56  1  0
 13 57  1  6
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 18 62  1  0
 20 63  1  0
 20 64  1  0
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 21 66  1  6
 22 67  1  0
 22 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  6
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 26 73  1  0
 26 74  1  0
 27 75  1  0
 28 76  1  0
 31 77  1  1
 32 78  1  0
 32 79  1  0
 32 80  1  0
 33 81  1  1
 34 82  1  6
 37 83  1  0
 37 84  1  0
 37 85  1  0
 42 86  1  0
 42 87  1  0
 42 88  1  0
 16 58  1  0
 16 59  1  0
 16 60  1  0
M  END


  Mrv1652309072220412D          

 42 45  0  0  0  0            999 V2000
    0.5339    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -0.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -1.0905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -2.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -2.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8505   -2.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9249   -2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -3.4114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -3.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -5.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015   -4.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274   -4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585   -4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -5.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827   -5.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -6.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706   -5.6958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221   -4.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5903   -4.9199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309   -4.2774    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
  5  3  1  4  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  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  5 12  2  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
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  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
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 25 33  1  0  0  0  0
 33 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  2  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 24 41  1  0  0  0  0
 19 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0254506

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CCC=C(C)C)=C1C(CC2(C)C1CCC1C3(C)C=CC(=O)C(C)C3C(OC(C)=O)C(=O)C21C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H46O8/c1-18(2)11-10-12-22(31(39)40-9)27-23-13-14-26-32(6)16-15-24(37)19(3)28(32)29(42-21(5)36)30(38)34(26,8)33(23,7)17-25(27)41-20(4)35/h11,15-16,19,23,25-26,28-29H,10,12-14,17H2,1-9H3

> <INCHI_KEY>
JHEAWXMXAWIRAB-UHFFFAOYSA-N

> <FORMULA>
C34H46O8

> <MOLECULAR_WEIGHT>
582.734

> <EXACT_MASS>
582.319268441

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
64.31233055360853

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[8,13-bis(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-14-ylidene]-6-methylhept-5-enoate

> <JCHEM_LOGP>
5.473973604333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.415858056987748

> <JCHEM_PKA_STRONGEST_BASIC>
-4.989498918547079

> <JCHEM_POLAR_SURFACE_AREA>
113.03999999999999

> <JCHEM_REFRACTIVITY>
158.7279

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[8,13-bis(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-14-ylidene]-6-methylhept-5-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.997   0.396   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.416  -1.030   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.362  -2.246   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.887  -2.036   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.781  -3.673   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.744  -3.883   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.325  -5.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.850  -5.521   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.795  -4.305   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.321  -4.515   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.215  -2.878   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.726  -4.889   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.298  -6.368   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.150  -6.891   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.421  -8.407   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.756  -9.400   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.869  -8.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.573  -7.232   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.789  -6.287   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.158  -7.782   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.266  -4.839   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.258  -3.661   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.774  -3.932   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.297  -5.381   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.813  -5.652   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.290  -4.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.806  -4.474   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.322  -4.746   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.845  -6.194   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.361  -6.465   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.853  -7.371   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.376  -8.820   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.337  -7.100   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.344  -8.277   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.867  -9.726   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.874 -10.903   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.398 -12.352   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.358 -10.632   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.828  -8.006   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.835  -9.184   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.305  -6.558   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.724  -7.984   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   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    5   13   21                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   21   41                                             
CONECT   20   19                                                            
CONECT   21   19   12   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   41                                                  
CONECT   25   24   26   27   33                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   25   34                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   24   19   42                                             
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[8,13-bis(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0,.0,]heptadec-3-en-14-ylidene]-6-methylhept-5-enoic acid	Generator

Chemical Formula

C₃₄H₄₆O₈

Average Mass

582.7340 Da

Monoisotopic Mass

582.31927 Da

IUPAC Name

methyl 2-[8,13-bis(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-14-ylidene]-6-methylhept-5-enoate

Traditional Name

methyl 2-[8,13-bis(acetyloxy)-2,6,10,11-tetramethyl-5,9-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-3-en-14-ylidene]-6-methylhept-5-enoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(CCC=C(C)C)=C1C(CC2(C)C1CCC1C3(C)C=CC(=O)C(C)C3C(OC(C)=O)C(=O)C21C)OC(C)=O

InChI Identifier

InChI=1S/C34H46O8/c1-18(2)11-10-12-22(31(39)40-9)27-23-13-14-26-32(6)16-15-24(37)19(3)28(32)29(42-21(5)36)30(38)34(26,8)33(23,7)17-25(27)41-20(4)35/h11,15-16,19,23,25-26,28-29H,10,12-14,17H2,1-9H3

InChI Key

JHEAWXMXAWIRAB-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
3-oxo-delta-1-steroid
3-oxosteroid
Oxosteroid
7-oxosteroid
Delta-1-steroid
Tricarboxylic acid or derivatives
Alpha-acyloxy ketone
Cyclohexenone
Fatty acid ester
Fatty acyl
Enoate ester
Methyl ester
Alpha,beta-unsaturated carboxylic ester
Cyclic ketone
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.47	ChemAxon
pKa (Strongest Acidic)	16.42	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	113.04 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	158.73 m³·mol⁻¹	ChemAxon
Polarizability	64.31 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

163087492

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate (NP0254506)

MOL for NP0254506 (methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate)

3D MOL for NP0254506 (methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate)

3D SDF for NP0254506 (methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate)

3D-SDF for NP0254506 (methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate)

PDB for NP0254506 (methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate)

3D PDB for NP0254506 (methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate)

SMILES for NP0254506 (methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate)

INCHI for NP0254506 (methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate)

Structure for NP0254506 (methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate)

3D Structure for NP0254506 (methyl 2-[2,5-bis(acetyloxy)-3a,3b,6,9a-tetramethyl-4,7-dioxo-2h,3h,5h,5ah,6h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate)