NP-MRD: Showing NP-Card for C-friedomadeir-7-en-3beta-yl acetate (NP0030739)

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Record Information

Version

2.0

Created at

2021-06-19 22:01:14 UTC

Updated at

2021-06-29 23:58:54 UTC

NP-MRD ID

NP0030739

Secondary Accession Numbers

None

Natural Product Identification

Common Name

C-friedomadeir-7-en-3beta-yl acetate

Provided By

JEOL Database JEOL Logo

Description

(1S)-1beta,5abeta,8,8,11abeta,13aalpha-Hexamethyl-3abeta-isopropyl-2,3,3a,4,5,5a,7,7aalpha,8,9,10,11,11a,11balpha,12,13,13a,13bbeta-octadecahydro-1H-cyclopenta[a]chrysen-9beta-ol acetate belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. C-friedomadeir-7-en-3beta-yl acetate is found in Euphorbia stygiana. C-friedomadeir-7-en-3beta-yl acetate was first documented in 2003 (Lima, E. M.C., et al.). Based on a literature review very few articles have been published on (1S)-1beta,5abeta,8,8,11abeta,13aalpha-Hexamethyl-3abeta-isopropyl-2,3,3a,4,5,5a,7,7aalpha,8,9,10,11,11a,11balpha,12,13,13a,13bbeta-octadecahydro-1H-cyclopenta[a]chrysen-9beta-ol acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100013D          

 86 90  0  0  0  0            999 V2000
   -6.9260    5.1623    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913    4.0879    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163    2.9924    1.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    4.5200    1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    3.5911    1.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9552    3.7002   -0.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9959    2.7332   -0.9128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5128    2.9212   -0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9647    4.1936   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    1.6514   -0.9555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7301    1.3592   -2.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0703    0.1308   -2.9180 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2321   -0.3390   -1.9809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6068   -1.3444   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.0462   -2.8951 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8743   -2.4226   -3.4558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0294   -2.5385   -4.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -3.4862   -2.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5326   -2.7471   -1.6684 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7418   -1.3253   -2.2434 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9290   -1.4143   -3.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3178   -1.6422   -2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -0.2065   -4.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -0.3205   -1.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0208    0.3638   -0.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8549    0.9022   -1.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4520    1.9673   -2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.6584   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    2.3446    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561    3.1452    1.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4090    2.9677    1.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4381    3.8844    1.8326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1238    5.3961    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253    3.5111    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    5.4051    3.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9312    6.0481    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9539    4.8051    2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    2.5671    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764    4.7304   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    3.4761   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    1.7105   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    2.8451   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    4.1261   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    4.3748   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115    5.0923   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    0.7979   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    2.2252   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    1.2071   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.3622   -3.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.6982   -3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -1.8051   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -2.1556   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -0.8797   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -0.3677   -3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -2.5959   -3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -3.5228   -5.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -1.7831   -5.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -2.4064   -5.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -4.2102   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -4.0553   -3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -2.7282   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -3.2917   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -2.2860   -3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -2.5078   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -0.7690   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632   -1.8287   -3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911   -0.3424   -4.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226    0.7257   -3.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -0.0834   -4.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091   -0.8107   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    0.4860   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -0.3138    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    1.1843    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    1.5506   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    2.4699   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    2.7539   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    2.3951    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    2.8469    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    4.1934    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    1.9478    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    5.9575    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    5.6162    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    5.8299    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    2.4388    3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    3.7657    3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    4.0454    3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0  0  0  0
 29 28  2  0  0  0  0
 10 28  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 16  1  0  0  0  0
 16 15  1  0  0  0  0
 32 31  1  0  0  0  0
  8  9  1  6  0  0  0
  8  7  1  0  0  0  0
 32 33  1  1  0  0  0
  8 31  1  0  0  0  0
 15 54  1  6  0  0  0
 20 21  1  6  0  0  0
 10 11  1  0  0  0  0
 16 17  1  0  0  0  0
 28 26  1  0  0  0  0
 21 22  1  0  0  0  0
 13 12  1  0  0  0  0
 21 23  1  0  0  0  0
 12 11  1  0  0  0  0
 32 34  1  0  0  0  0
 13 26  1  0  0  0  0
 31 80  1  1  0  0  0
  6  5  1  0  0  0  0
 10 46  1  1  0  0  0
  6  7  1  0  0  0  0
 13 14  1  1  0  0  0
  5 32  1  0  0  0  0
 16 55  1  6  0  0  0
 13 15  1  0  0  0  0
  5  4  1  0  0  0  0
 25 24  1  0  0  0  0
  4  2  1  0  0  0  0
 24 20  1  0  0  0  0
  2  1  1  0  0  0  0
 15 20  1  0  0  0  0
  2  3  2  0  0  0  0
  8 10  1  0  0  0  0
 26 25  1  0  0  0  0
 31 30  1  0  0  0  0
 26 27  1  6  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  5 38  1  6  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 29 77  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
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 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 21 63  1  6  0  0  0
 17 56  1  0  0  0  0
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 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 25 72  1  0  0  0  0
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 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
M  END

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
   -6.9260    5.1623    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913    4.0879    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163    2.9924    1.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    4.5200    1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    3.5911    1.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9552    3.7002   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.7332   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    2.9212   -0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9647    4.1936   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    1.6514   -0.9555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7301    1.3592   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    0.1308   -2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.3390   -1.9809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6068   -1.3444   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.0462   -2.8951 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8743   -2.4226   -3.4558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0294   -2.5385   -4.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -3.4862   -2.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5326   -2.7471   -1.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418   -1.3253   -2.2434 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9290   -1.4143   -3.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3178   -1.6422   -2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -0.2065   -4.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -0.3205   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    0.3638   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    0.9022   -1.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4520    1.9673   -2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.6584   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    2.3446    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561    3.1452    1.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090    2.9677    1.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4381    3.8844    1.8326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1238    5.3961    1.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253    3.5111    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343    5.4051    3.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9312    6.0481    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9539    4.8051    2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    2.5671    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764    4.7304   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9774    3.4761   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166    1.7105   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    2.8451   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    4.1261   -2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0912    4.3748   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115    5.0923   -0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    0.7979   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    2.2252   -3.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691    1.2071   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567    0.3622   -3.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.6982   -3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -1.8051   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0575   -2.1556   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -0.8797   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -0.3677   -3.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8107   -2.5959   -3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -3.5228   -5.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -1.7831   -5.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -2.4064   -5.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -4.2102   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -4.0553   -3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -2.7282   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -3.2917   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -2.2860   -3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -2.5078   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -0.7690   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632   -1.8287   -3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911   -0.3424   -4.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226    0.7257   -3.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -0.0834   -4.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091   -0.8107   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    0.4860   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -0.3138    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    1.1843    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    1.5506   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    2.4699   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    2.7539   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    2.3951    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    2.8469    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    4.1934    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6805    1.9478    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741    5.9575    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0987    5.6162    2.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    5.8299    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    2.4388    3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4706    3.7657    3.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    4.0454    3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 29  1  0
 29 28  2  0
 10 28  1  0
 20 19  1  0
 19 18  1  0
 18 16  1  0
 16 15  1  0
 32 31  1  0
  8  9  1  6
  8  7  1  0
 32 33  1  1
  8 31  1  0
 15 54  1  6
 20 21  1  6
 10 11  1  0
 16 17  1  0
 28 26  1  0
 21 22  1  0
 13 12  1  0
 21 23  1  0
 12 11  1  0
 32 34  1  0
 13 26  1  0
 31 80  1  1
  6  5  1  0
 10 46  1  1
  6  7  1  0
 13 14  1  1
  5 32  1  0
 16 55  1  6
 13 15  1  0
  5  4  1  0
 25 24  1  0
  4  2  1  0
 24 20  1  0
  2  1  1  0
 15 20  1  0
  2  3  2  0
  8 10  1  0
 26 25  1  0
 31 30  1  0
 26 27  1  6
  6 39  1  0
  6 40  1  0
  5 38  1  6
  7 41  1  0
  7 42  1  0
 30 78  1  0
 30 79  1  0
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 12 49  1  0
 12 50  1  0
 11 47  1  0
 11 48  1  0
 24 70  1  0
 24 71  1  0
 19 61  1  0
 19 62  1  0
 18 59  1  0
 18 60  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 21 63  1  6
 17 56  1  0
 17 57  1  0
 17 58  1  0
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 14 51  1  0
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 14 53  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
M  END


  Mrv1652306202100013D          

 86 90  0  0  0  0            999 V2000
   -6.9260    5.1623    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913    4.0879    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163    2.9924    1.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    4.5200    1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    3.5911    1.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9552    3.7002   -0.2310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9959    2.7332   -0.9128 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5128    2.9212   -0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9647    4.1936   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    1.6514   -0.9555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7301    1.3592   -2.4623 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0703    0.1308   -2.9180 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2321   -0.3390   -1.9809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6068   -1.3444   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.0462   -2.8951 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8743   -2.4226   -3.4558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0294   -2.5385   -4.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -3.4862   -2.7038 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5326   -2.7471   -1.6684 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7418   -1.3253   -2.2434 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9290   -1.4143   -3.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3178   -1.6422   -2.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474   -0.2065   -4.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389   -0.3205   -1.1373 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0208    0.3638   -0.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8549    0.9022   -1.2299 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4520    1.9673   -2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    1.6584   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444    2.3446    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0561    3.1452    1.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4090    2.9677    1.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4381    3.8844    1.8326 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -7.9539    4.8051    2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1621   -0.0834   -4.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7390    0.4860   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -0.3138    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    1.1843    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    1.5506   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    2.4699   -2.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0581    2.3951    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    2.8469    2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2808    5.8299    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5976    2.4388    3.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2064    4.0454    3.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  1  6  0  0  0
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  6  5  1  0  0  0  0
 10 46  1  1  0  0  0
  6  7  1  0  0  0  0
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 13 15  1  0  0  0  0
  5  4  1  0  0  0  0
 25 24  1  0  0  0  0
  4  2  1  0  0  0  0
 24 20  1  0  0  0  0
  2  1  1  0  0  0  0
 15 20  1  0  0  0  0
  2  3  2  0  0  0  0
  8 10  1  0  0  0  0
 26 25  1  0  0  0  0
 31 30  1  0  0  0  0
 26 27  1  6  0  0  0
  6 39  1  0  0  0  0
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 12 49  1  0  0  0  0
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 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
  9 43  1  0  0  0  0
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  9 45  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 21 63  1  6  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
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 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
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 14 51  1  0  0  0  0
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  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030739

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H52O2/c1-20(2)32-17-12-21(3)27(32)31(9)16-13-23-24(30(31,8)18-19-32)10-11-25-28(5,6)26(34-22(4)33)14-15-29(23,25)7/h10,20-21,23,25-27H,11-19H2,1-9H3/t21-,23-,25-,26-,27-,29+,30+,31-,32+/m0/s1

> <INCHI_KEY>
ONLASPILZCERNQ-AYCGOJHUSA-N

> <FORMULA>
C32H52O2

> <MOLECULAR_WEIGHT>
468.766

> <EXACT_MASS>
468.396730914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
58.477571879684106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,8S,9R,10S,13R,14R,17S,19R)-2,8,10,14,18,18-hexamethyl-5-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-1(21)-en-17-yl acetate

> <ALOGPS_LOGP>
7.65

> <JCHEM_LOGP>
7.8312382209999996

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0037785207806325

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
141.13230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,5R,8S,9R,10S,13R,14R,17S,19R)-5-isopropyl-2,8,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-1(21)-en-17-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 86 90  0  0  0  0  0  0  0  0999 V2000
   -6.9260    5.1623    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5128    2.9212   -0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.7301    1.3592   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    0.1308   -2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.3390   -1.9809 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0281   -4.2102   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -4.0553   -3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -2.7282   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -3.2917   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -2.2860   -3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -2.5078   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -0.7690   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632   -1.8287   -3.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911   -0.3424   -4.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226    0.7257   -3.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621   -0.0834   -4.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7390    0.4860   -1.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -0.3138    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    1.1843    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    1.5506   -2.8908 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      -6.926   5.162   2.639  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.091   4.088   2.012  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.516   2.992   1.675  0.00  0.00           O+0
HETATM    4  O   UNK     0      -4.808   4.520   1.879  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.872   3.591   1.292  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.955   3.700  -0.231  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.996   2.733  -0.913  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.513   2.921  -0.501  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.965   4.194  -1.192  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.670   1.651  -0.956  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.730   1.359  -2.462  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.070   0.131  -2.918  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.232  -0.339  -1.981  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.607  -1.344  -0.954  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.337  -1.046  -2.895  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.874  -2.423  -3.456  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.029  -2.539  -4.973  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.686  -3.486  -2.704  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.533  -2.747  -1.668  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.742  -1.325  -2.243  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.929  -1.414  -3.315  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.318  -1.642  -2.682  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.047  -0.207  -4.258  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.139  -0.321  -1.137  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.021   0.364  -0.349  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.855   0.902  -1.230  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.452   1.967  -2.195  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.767   1.658  -0.414  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.044   2.345   0.715  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.056   3.145   1.515  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.409   2.968   1.069  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.438   3.884   1.833  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.124   5.396   1.777  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.425   3.511   3.342  0.00  0.00           C+0
HETATM   35  H   UNK     0      -6.534   5.405   3.630  0.00  0.00           H+0
HETATM   36  H   UNK     0      -6.931   6.048   1.999  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.954   4.805   2.748  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.141   2.567   1.588  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.776   4.730  -0.558  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.977   3.476  -0.560  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.317   1.710  -0.674  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.111   2.845  -1.998  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.059   4.126  -2.281  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.091   4.375  -0.973  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.512   5.092  -0.912  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.171   0.798  -0.480  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.385   2.225  -3.035  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.769   1.207  -2.777  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.457   0.362  -3.919  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.632  -0.698  -3.078  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.343  -1.805  -0.300  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.058  -2.156  -1.439  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.112  -0.880  -0.279  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.481  -0.368  -3.740  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.811  -2.596  -3.275  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.693  -3.523  -5.317  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.418  -1.783  -5.478  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.061  -2.406  -5.305  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.028  -4.210  -2.211  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.330  -4.055  -3.384  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.026  -2.728  -0.702  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.462  -3.292  -1.485  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.756  -2.286  -3.954  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.336  -2.508  -2.016  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.657  -0.769  -2.115  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.063  -1.829  -3.463  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.891  -0.342  -4.945  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.223   0.726  -3.715  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.162  -0.083  -4.886  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.809  -0.811  -0.418  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.739   0.486  -1.573  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.649  -0.314   0.427  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.500   1.184   0.199  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.181   1.551  -2.891  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.699   2.470  -2.805  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.970   2.754  -1.631  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.058   2.395   1.100  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.161   2.847   2.564  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.363   4.193   1.448  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.681   1.948   1.392  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.774   5.957   2.459  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.099   5.616   2.087  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.281   5.830   0.790  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.598   2.439   3.488  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.471   3.766   3.813  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.206   4.045   3.895  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6   32    4   38                                             
CONECT    6    5    7   39   40                                             
CONECT    7    8    6   41   42                                             
CONECT    8    9    7   31   10                                             
CONECT    9    8   43   44   45                                             
CONECT   10   28   11   46    8                                             
CONECT   11   10   12   47   48                                             
CONECT   12   13   11   49   50                                             
CONECT   13   12   26   14   15                                             
CONECT   14   13   51   52   53                                             
CONECT   15   16   54   13   20                                             
CONECT   16   18   15   17   55                                             
CONECT   17   16   56   57   58                                             
CONECT   18   19   16   59   60                                             
CONECT   19   20   18   61   62                                             
CONECT   20   19   21   24   15                                             
CONECT   21   20   22   23   63                                             
CONECT   22   21   64   65   66                                             
CONECT   23   21   67   68   69                                             
CONECT   24   25   20   70   71                                             
CONECT   25   24   26   72   73                                             
CONECT   26   28   13   25   27                                             
CONECT   27   26   74   75   76                                             
CONECT   28   29   10   26                                                  
CONECT   29   30   28   77                                                  
CONECT   30   29   31   78   79                                             
CONECT   31   32    8   80   30                                             
CONECT   32   31   33   34    5                                             
CONECT   33   32   81   82   83                                             
CONECT   34   32   84   85   86                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   33                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  180    0
END

RDKit          3D

86 90  0  0  0  0  0  0  0  0999 V2000
   -6.9260    5.1623    2.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0913    4.0879    2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5163    2.9924    1.6750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    4.5200    1.8787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    3.5911    1.2917 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9552    3.7002   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.7332   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    2.9212   -0.5007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9647    4.1936   -1.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    1.6514   -0.9555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7301    1.3592   -2.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    0.1308   -2.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -0.3390   -1.9809 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6068   -1.3444   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3372   -1.0462   -2.8951 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8743   -2.4226   -3.4558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0294   -2.5385   -4.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -3.4862   -2.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4253    3.5111    3.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9312    6.0481    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9539    4.8051    2.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8107   -2.5959   -3.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -3.5228   -5.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -1.7831   -5.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0614   -2.4064   -5.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281   -4.2102   -2.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -4.0553   -3.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -2.7282   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4624   -3.2917   -1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -2.2860   -3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3364   -2.5078   -2.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -0.7690   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  6
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  7 42  1  0
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 29 77  1  0
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 12 50  1  0
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 11 48  1  0
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 24 71  1  0
 19 61  1  0
 19 62  1  0
 18 59  1  0
 18 60  1  0
  9 43  1  0
  9 44  1  0
  9 45  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 21 63  1  6
 17 56  1  0
 17 57  1  0
 17 58  1  0
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 14 51  1  0
 14 52  1  0
 14 53  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 25 72  1  0
 25 73  1  0
 27 74  1  0
 27 75  1  0
 27 76  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
(1S)-1b,5Abeta,8,8,11abeta,13aalpha-hexamethyl-3abeta-isopropyl-2,3,3a,4,5,5a,7,7aalpha,8,9,10,11,11a,11balpha,12,13,13a,13bbeta-octadecahydro-1H-cyclopenta[a]chrysen-9b-ol acetate	Generator
(1S)-1b,5Abeta,8,8,11abeta,13aalpha-hexamethyl-3abeta-isopropyl-2,3,3a,4,5,5a,7,7aalpha,8,9,10,11,11a,11balpha,12,13,13a,13bbeta-octadecahydro-1H-cyclopenta[a]chrysen-9b-ol acetic acid	Generator
(1S)-1beta,5Abeta,8,8,11abeta,13aalpha-hexamethyl-3abeta-isopropyl-2,3,3a,4,5,5a,7,7aalpha,8,9,10,11,11a,11balpha,12,13,13a,13bbeta-octadecahydro-1H-cyclopenta[a]chrysen-9beta-ol acetic acid	Generator
(1S)-1Β,5abeta,8,8,11abeta,13aalpha-hexamethyl-3abeta-isopropyl-2,3,3a,4,5,5a,7,7aalpha,8,9,10,11,11a,11balpha,12,13,13a,13bbeta-octadecahydro-1H-cyclopenta[a]chrysen-9β-ol acetate	Generator
(1S)-1Β,5abeta,8,8,11abeta,13aalpha-hexamethyl-3abeta-isopropyl-2,3,3a,4,5,5a,7,7aalpha,8,9,10,11,11a,11balpha,12,13,13a,13bbeta-octadecahydro-1H-cyclopenta[a]chrysen-9β-ol acetic acid	Generator

Chemical Formula

C₃₂H₅₂O₂

Average Mass

468.7660 Da

Monoisotopic Mass

468.39673 Da

IUPAC Name

(2S,5R,8S,9R,10S,13R,14R,17S,19R)-2,8,10,14,18,18-hexamethyl-5-(propan-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-1(21)-en-17-yl acetate

Traditional Name

(2S,5R,8S,9R,10S,13R,14R,17S,19R)-5-isopropyl-2,8,10,14,18,18-hexamethylpentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicos-1(21)-en-17-yl acetate

CAS Registry Number

Not Available

SMILES

[H]C1=C2[C@]([H])(C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]4([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])C([H])([H])[C@]23C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H]

InChI Identifier

InChI=1S/C32H52O2/c1-20(2)32-17-12-21(3)27(32)31(9)16-13-23-24(30(31,8)18-19-32)10-11-25-28(5,6)26(34-22(4)33)14-15-29(23,25)7/h10,20-21,23,25-27H,11-19H2,1-9H3/t21-,23-,25-,26-,27-,29+,30+,31-,32+/m0/s1

InChI Key

ONLASPILZCERNQ-AYCGOJHUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Euphorbia stygiana	JEOL database	Lima, E. M.C., et al., Phytochemistry 63, 421 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Steroid
Sesquiterpenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	7.65	ALOGPS
logP	7.83	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	141.13 m³·mol⁻¹	ChemAxon
Polarizability	58.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	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

10257733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12086838

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lima, E. M.C., et al. (2003). Lima, E. M.C., et al., Phytochemistry 63, 421 (2003) . Phytochem..

Showing NP-Card for C-friedomadeir-7-en-3beta-yl acetate (NP0030739)

MOL for NP0030739 (C-friedomadeir-7-en-3beta-yl acetate)

3D MOL for NP0030739 (C-friedomadeir-7-en-3beta-yl acetate)

3D SDF for NP0030739 (C-friedomadeir-7-en-3beta-yl acetate)

3D-SDF for NP0030739 (C-friedomadeir-7-en-3beta-yl acetate)

PDB for NP0030739 (C-friedomadeir-7-en-3beta-yl acetate)

3D PDB for NP0030739 (C-friedomadeir-7-en-3beta-yl acetate)

SMILES for NP0030739 (C-friedomadeir-7-en-3beta-yl acetate)

INCHI for NP0030739 (C-friedomadeir-7-en-3beta-yl acetate)

Structure for NP0030739 (C-friedomadeir-7-en-3beta-yl acetate)

3D Structure for NP0030739 (C-friedomadeir-7-en-3beta-yl acetate)