NP-MRD: Showing NP-Card for (+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+ (NP0029847)

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Record Information

Version

1.0

Created at

2021-06-19 21:22:03 UTC

Updated at

2021-06-29 23:57:28 UTC

NP-MRD ID

NP0029847

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+

Provided By

JEOL Database JEOL Logo

Description

(+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+ is found in Pachysandra procumbens. It was first documented in 2000 (Chang, L. C., et al.). Based on a literature review very few articles have been published on (20S)-3alpha-[Methyl(3-methyl-2-butenoyl)amino]-20-(dimethylamino)-5alpha-pregna-12beta-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123223D          

 83 86  0  0  0  0            999 V2000
   -2.6817   -3.6517   -2.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -2.7697   -4.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -3.5036   -5.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4264   -4.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -0.6441   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.8430   -2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.2852   -2.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032    0.4103   -2.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    1.1749   -1.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7787    2.0910   -1.4889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4505    1.6796   -0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5643    1.1927    0.6193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9985    2.3897    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.6060    1.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9959    1.6057    1.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3355    1.0145    1.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3011    2.0605    1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    0.4023    2.9404 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2817    0.1886    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  3  0  0  0
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M  END

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -2.6817   -3.6517   -2.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -2.7697   -4.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -3.5036   -5.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4264   -4.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -0.6441   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.8430   -2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.2852   -2.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032    0.4103   -2.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    1.1749   -1.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7787    2.0910   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1089   -2.4623    4.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -1.0936    5.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -1.2467    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -0.9135    3.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836    0.8803    5.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325    1.8604    4.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576    0.4175    5.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    0.1886    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901   -1.0900    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224   -0.8118    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.8219    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    0.7562    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419    2.2505    3.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.6826    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -1.9853    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113   -1.5449    3.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.1095    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -1.4384    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -0.7594   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -0.4291    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    1.1154    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 20 21  1  0
 22 23  1  0
 23 18  1  0
 22 21  1  0
 30 29  1  0
 14 29  1  0
  9 33  1  0
 23 24  1  0
 33 32  1  0
 24 25  1  0
 12 11  1  0
 18 19  1  1
 14 15  1  0
 24 26  1  0
 29 20  1  0
 26 27  1  0
 18 16  1  0
 26 28  1  0
  9  7  1  0
 16 15  1  0
 32 81  1  6
 12 14  1  0
  7  5  1  0
 12 32  1  0
  5  4  1  0
  5  6  2  0
 10  9  1  0
  4  2  2  3
 12 13  1  1
  2  1  1  0
 18 20  1  0
  2  3  1  0
 10 11  1  0
  7  8  1  0
 32 31  1  0
 16 17  1  0
 10 45  1  0
 10 46  1  0
  9 44  1  1
 33 82  1  0
 33 83  1  0
 11 47  1  0
 11 48  1  0
 31 79  1  0
 31 80  1  0
 30 77  1  0
 30 78  1  0
 29 76  1  1
 16 55  1  6
 15 53  1  0
 15 54  1  0
 14 52  1  6
 13 49  1  0
 13 50  1  0
 13 51  1  0
 20 60  1  6
 23 65  1  6
 22 63  1  0
 22 64  1  0
 21 61  1  0
 21 62  1  0
 24 66  1  1
 25 67  1  0
 25 68  1  0
 25 69  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
  4 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 17 56  1  0
M  END


  Mrv1652306192123223D          

 83 86  0  0  0  0            999 V2000
   -2.6817   -3.6517   -2.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -2.7697   -4.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -3.5036   -5.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4264   -4.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -0.6441   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.8430   -2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.2852   -2.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032    0.4103   -2.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    1.1749   -1.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7787    2.0910   -1.4889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4505    1.6796   -0.8488 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5643    1.1927    0.6193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9985    2.3897    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.6060    1.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9959    1.6057    1.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3355    1.0145    1.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3011    2.0605    1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    0.4023    2.9404 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9458    1.5143    3.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0739   -0.6525    2.8809 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2065   -1.4119    4.1976 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7206   -1.4393    4.4708 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3766   -0.5493    3.3771 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8052   -0.0230    3.7306 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8582    0.8318    5.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4435    0.6510    2.5563 N   0  0  2  0  0  0  0  0  0  0  0  0
    6.8024   -0.3209    1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6655    1.3937    2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -0.0659    2.5098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3868   -1.1438    2.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7308   -0.6075    2.0387 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6083    0.0355    0.6496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9897    0.4514    0.1287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5359   -4.3143   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -3.0944   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -4.2709   -3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -4.2007   -5.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -2.8239   -6.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -4.0716   -5.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.8345   -4.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -0.3361   -3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911    0.2984   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231    1.4062   -3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    1.8691   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    3.0860   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    2.2386   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.9025   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    2.5438   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    3.2309    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    2.1336    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.7726    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -0.1964    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    2.5091    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    1.9551    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    0.2493    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374    1.6818    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    1.1373    5.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    2.0098    3.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    2.3062    3.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -1.3793    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -2.4259    4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -0.8990    5.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -2.4623    4.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -1.0936    5.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -1.2467    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -0.9135    3.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836    0.8803    5.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325    1.8604    4.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576    0.4175    5.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    0.1886    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901   -1.0900    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224   -0.8118    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.8219    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    0.7562    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419    2.2505    3.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.6826    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -1.9853    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113   -1.5449    3.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.1095    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -1.4384    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -0.7594   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -0.4291    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    1.1154    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 22 21  1  0  0  0  0
 30 29  1  0  0  0  0
 14 29  1  0  0  0  0
  9 33  1  0  0  0  0
 23 24  1  0  0  0  0
 33 32  1  0  0  0  0
 24 25  1  0  0  0  0
 12 11  1  0  0  0  0
 18 19  1  1  0  0  0
 14 15  1  0  0  0  0
 24 26  1  0  0  0  0
 29 20  1  0  0  0  0
 26 27  1  0  0  0  0
 18 16  1  0  0  0  0
 26 28  1  0  0  0  0
  9  7  1  0  0  0  0
 16 15  1  0  0  0  0
 32 81  1  6  0  0  0
 12 14  1  0  0  0  0
  7  5  1  0  0  0  0
 12 32  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
 10  9  1  0  0  0  0
  4  2  2  3  0  0  0
 12 13  1  1  0  0  0
  2  1  1  0  0  0  0
 18 20  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  7  8  1  0  0  0  0
 32 31  1  0  0  0  0
 16 17  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
  9 44  1  1  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 29 76  1  1  0  0  0
 16 55  1  6  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 14 52  1  6  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 20 60  1  6  0  0  0
 23 65  1  6  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 24 66  1  1  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
  4 40  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
 17 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029847

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[C@]([H])(N(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H50N2O2/c1-18(2)15-27(33)31(8)21-13-14-28(4)20(16-21)9-10-22-24-12-11-23(19(3)30(6)7)29(24,5)26(32)17-25(22)28/h15,19-26,32H,9-14,16-17H2,1-8H3/t19-,20-,21+,22-,23+,24-,25-,26+,28-,29+/m0/s1

> <INCHI_KEY>
IJOMVKHDFSLVTI-LSUONCMQSA-N

> <FORMULA>
C29H50N2O2

> <MOLECULAR_WEIGHT>
458.731

> <EXACT_MASS>
458.387228858

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.47416088951968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1S,2S,5R,7S,10R,11S,14S,15S,16R)-14-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-N,3-dimethylbut-2-enamide

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.579302745000001

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.681500667736398

> <JCHEM_PKA_STRONGEST_BASIC>
9.996354092728247

> <JCHEM_POLAR_SURFACE_AREA>
43.78000000000001

> <JCHEM_REFRACTIVITY>
137.7783

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S,2S,5R,7S,10R,11S,14S,15S,16R)-14-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-N,3-dimethylbut-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 86  0  0  0  0  0  0  0  0999 V2000
   -2.6817   -3.6517   -2.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -2.7697   -4.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -3.5036   -5.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4264   -4.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -0.6441   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.8430   -2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.2852   -2.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032    0.4103   -2.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    1.1749   -1.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7787    2.0910   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    1.6796   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.1927    0.6193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9985    2.3897    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.6060    1.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9959    1.6057    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    1.0145    1.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3011    2.0605    1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6655    1.3937    2.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -0.0659    2.5098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3868   -1.1438    2.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7308   -0.6075    2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6083    0.0355    0.6496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9897    0.4514    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359   -4.3143   -2.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -3.0944   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -4.2709   -3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -4.2007   -5.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249   -2.8239   -6.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682   -4.0716   -5.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.8345   -4.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -0.3361   -3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3911    0.2984   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8231    1.4062   -3.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384    1.8691   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    3.0860   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    2.2386   -2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    0.9025   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    2.5438   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050    3.2309    1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    2.1336    2.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.7726    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756   -0.1964    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    2.5091    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1423    1.9551    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    0.2493    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374    1.6818    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9427    1.1373    5.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9833    2.0098    3.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968    2.3062    3.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -1.3793    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -2.4259    4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810   -0.8990    5.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -2.4623    4.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9056   -1.0936    5.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -1.2467    2.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4069   -0.9135    3.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836    0.8803    5.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325    1.8604    4.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576    0.4175    5.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    0.1886    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901   -1.0900    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224   -0.8118    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.8219    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    0.7562    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4419    2.2505    3.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248    0.6826    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -1.9853    1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5113   -1.5449    3.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1285    0.1095    2.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4462   -1.4384    2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2427   -0.7594   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6440   -0.4291    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564    1.1154    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
 31 30  1  0
 20 21  1  0
 22 23  1  0
 23 18  1  0
 22 21  1  0
 30 29  1  0
 14 29  1  0
  9 33  1  0
 23 24  1  0
 33 32  1  0
 24 25  1  0
 12 11  1  0
 18 19  1  1
 14 15  1  0
 24 26  1  0
 29 20  1  0
 26 27  1  0
 18 16  1  0
 26 28  1  0
  9  7  1  0
 16 15  1  0
 32 81  1  6
 12 14  1  0
  7  5  1  0
 12 32  1  0
  5  4  1  0
  5  6  2  0
 10  9  1  0
  4  2  2  3
 12 13  1  1
  2  1  1  0
 18 20  1  0
  2  3  1  0
 10 11  1  0
  7  8  1  0
 32 31  1  0
 16 17  1  0
 10 45  1  0
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 33 82  1  0
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 11 47  1  0
 11 48  1  0
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 31 80  1  0
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 25 69  1  0
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 27 70  1  0
 27 71  1  0
 27 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
  4 40  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
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  3 39  1  0
  8 41  1  0
  8 42  1  0
  8 43  1  0
 17 56  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.682  -3.652  -2.856  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.951  -2.770  -4.045  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.348  -3.504  -5.296  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.858  -1.426  -4.038  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.427  -0.644  -2.851  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.306  -0.843  -2.397  0.00  0.00           O+0
HETATM    7  N   UNK     0      -3.333   0.285  -2.361  0.00  0.00           N+0
HETATM    8  C   UNK     0      -4.703   0.410  -2.856  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.986   1.175  -1.228  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.779   2.091  -1.489  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.451   1.680  -0.849  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.564   1.193   0.619  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.999   2.390   1.502  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.815   0.606   1.106  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.996   1.606   1.045  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.336   1.014   1.528  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.301   2.061   1.487  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.214   0.402   2.940  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.946   1.514   3.984  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.074  -0.653   2.881  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.207  -1.412   4.198  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.721  -1.439   4.471  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.377  -0.549   3.377  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.805  -0.023   3.731  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.858   0.832   5.012  0.00  0.00           C+0
HETATM   26  N   UNK     0       6.444   0.651   2.556  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.802  -0.321   1.505  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.665   1.394   2.906  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.706  -0.066   2.510  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.387  -1.144   2.521  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.731  -0.608   2.039  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.608   0.036   0.650  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.990   0.451   0.129  0.00  0.00           C+0
HETATM   34  H   UNK     0      -3.536  -4.314  -2.680  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.517  -3.094  -1.930  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.798  -4.271  -3.039  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.557  -4.201  -5.593  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.525  -2.824  -6.136  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.268  -4.072  -5.128  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.064  -0.835  -4.922  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.969  -0.336  -3.605  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.391   0.298  -2.011  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.823   1.406  -3.293  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.838   1.869  -1.177  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.029   3.086  -1.096  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.633   2.239  -2.566  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.022   0.903  -1.458  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.222   2.544  -0.911  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.305   3.231   1.400  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.047   2.134   2.563  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.986   2.773   1.227  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.076  -0.196   0.397  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.772   2.509   1.623  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.142   1.955   0.016  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.654   0.249   0.809  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.137   1.682   1.839  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.943   1.137   5.011  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.983   2.010   3.831  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.697   2.306   3.925  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.319  -1.379   2.088  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.799  -2.426   4.128  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.681  -0.899   5.011  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.109  -2.462   4.406  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.906  -1.094   5.490  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.526  -1.247   2.540  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.407  -0.914   3.967  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.884   0.880   5.398  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.532   1.860   4.843  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.258   0.418   5.824  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.282   0.189   0.660  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.490  -1.090   1.874  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.922  -0.812   1.082  0.00  0.00           H+0
HETATM   73  H   UNK     0       8.127   1.822   2.008  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.407   0.756   3.400  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.442   2.251   3.549  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.425   0.683   3.257  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.086  -1.985   1.884  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.511  -1.545   3.534  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.128   0.110   2.766  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.446  -1.438   2.001  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.243  -0.759  -0.012  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.644  -0.429   0.080  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.456   1.115   0.868  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   37   38   39                                             
CONECT    4    5    2   40                                                  
CONECT    5    7    4    6                                                  
CONECT    6    5                                                            
CONECT    7    9    5    8                                                  
CONECT    8    7   41   42   43                                             
CONECT    9   33    7   10   44                                             
CONECT   10    9   11   45   46                                             
CONECT   11   12   10   47   48                                             
CONECT   12   11   14   32   13                                             
CONECT   13   12   49   50   51                                             
CONECT   14   29   15   12   52                                             
CONECT   15   14   16   53   54                                             
CONECT   16   18   15   17   55                                             
CONECT   17   16   56                                                       
CONECT   18   23   19   16   20                                             
CONECT   19   18   57   58   59                                             
CONECT   20   21   29   18   60                                             
CONECT   21   20   22   61   62                                             
CONECT   22   23   21   63   64                                             
CONECT   23   22   18   24   65                                             
CONECT   24   23   25   26   66                                             
CONECT   25   24   67   68   69                                             
CONECT   26   24   27   28                                                  
CONECT   27   26   70   71   72                                             
CONECT   28   26   73   74   75                                             
CONECT   29   30   14   20   76                                             
CONECT   30   31   29   77   78                                             
CONECT   31   30   32   79   80                                             
CONECT   32   33   81   12   31                                             
CONECT   33    9   32   82   83                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   15                                                            
CONECT   55   16                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  172    0
END

RDKit          3D

83 86  0  0  0  0  0  0  0  0999 V2000
   -2.6817   -3.6517   -2.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510   -2.7697   -4.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -3.5036   -5.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4264   -4.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268   -0.6441   -2.8510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -0.8430   -2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3330    0.2852   -2.3613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032    0.4103   -2.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    1.1749   -1.2280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7787    2.0910   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4505    1.6796   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.1927    0.6193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9985    2.3897    1.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153    0.6060    1.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9959    1.6057    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7994   -2.4259    4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4069   -0.9135    3.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8836    0.8803    5.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5325    1.8604    4.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576    0.4175    5.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2817    0.1886    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9224   -0.8118    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1273    1.8219    2.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    0.7562    3.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4248    0.6826    3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4564    1.1154    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 56  1  0
M  END

View in JSmol

Synonyms

Value	Source
(20S)-3a-[Methyl(3-methyl-2-butenoyl)amino]-20-(dimethylamino)-5a-pregna-12b-ol	Generator
(20S)-3Α-[methyl(3-methyl-2-butenoyl)amino]-20-(dimethylamino)-5α-pregna-12β-ol	Generator

Chemical Formula

C₂₉H₅₀N₂O₂

Average Mass

458.7310 Da

Monoisotopic Mass

458.38723 Da

IUPAC Name

N-[(1S,2S,5R,7S,10R,11S,14S,15S,16R)-14-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-N,3-dimethylbut-2-enamide

Traditional Name

N-[(1S,2S,5R,7S,10R,11S,14S,15S,16R)-14-[(1S)-1-(dimethylamino)ethyl]-16-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]-N,3-dimethylbut-2-enamide

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[C@]([H])(N(C(=O)C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C29H50N2O2/c1-18(2)15-27(33)31(8)21-13-14-28(4)20(16-21)9-10-22-24-12-11-23(19(3)30(6)7)29(24,5)26(32)17-25(22)28/h15,19-26,32H,9-14,16-17H2,1-8H3/t19-,20-,21+,22-,23+,24-,25-,26+,28-,29+/m0/s1

InChI Key

IJOMVKHDFSLVTI-LSUONCMQSA-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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pachysandra procumbens	JEOL database	Chang, L. C., et al, Tetrahedron 56, 3133 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 12-hydroxysteroids. These are steroids carrying a hydroxyl group at the 12-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

12-hydroxysteroids

Alternative Parents

Substituents

22-azasteroid
Pregnane-skeleton
Steroidal alkaloid
Pregnane-type alkaloid
12-hydroxysteroid
Azasteroid
Alkaloid or derivatives
N-acyl-amine
Tertiary carboxylic acid amide
Cyclic alcohol
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Carboxylic acid derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
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	4.52	ALOGPS
logP	4.58	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.78 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	137.78 m³·mol⁻¹	ChemAxon
Polarizability	56.47 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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

10261793

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21631692

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chang, L. C., et al. (2000). Chang, L. C., et al, Tetrahedron 56, 3133 (2000). Tetrahedron.

Showing NP-Card for (+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+ (NP0029847)

MOL for NP0029847 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+)

3D MOL for NP0029847 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+)

3D SDF for NP0029847 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+)

3D-SDF for NP0029847 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+)

PDB for NP0029847 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+)

3D PDB for NP0029847 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+)

SMILES for NP0029847 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+)

INCHI for NP0029847 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+)

Structure for NP0029847 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+)

3D Structure for NP0029847 ((+)-(20S)-20-(dimethylamino)-3alpha-(methylsenecioylamino)-5alpha-pregn-1+)