NP-MRD: Showing NP-Card for n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid (NP0181822)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 20:24:25 UTC

Updated at

2022-09-03 20:24:25 UTC

NP-MRD ID

NP0181822

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid

Description

N-[(2S,5S,15S)-14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]pyridine-3-carboximidic acid belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom. n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid is found in Pachysandra terminalis. Based on a literature review very few articles have been published on N-[(2S,5S,15S)-14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-5-yl]pyridine-3-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222242D          

 33 37  0  0  1  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  1  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END

     RDKit          3D

 78 82  0  0  0  0  0  0  0  0999 V2000
   -4.5567    0.4259   -2.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580   -0.0887   -0.7749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2667    0.2656    0.4104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1090    1.7448    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.9729    0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    0.8752    0.1089 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6040    0.6713    0.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2357    1.3231    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676    0.4726    1.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -0.6522    1.1665 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3216   -0.4681    0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    0.5986    0.0163 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9981    0.5633   -0.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    0.0299    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8435   -0.6464    1.4683 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2943    0.1208   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535    0.7820   -1.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7101    0.8730   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7717    0.3105   -1.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5910   -0.3328   -0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3560   -0.4398    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.6610   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -0.4964   -1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -1.0807   -0.1249 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2912   -2.6106   -0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -0.8121    0.0820 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2117   -1.4214   -0.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -1.5066   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -0.3092    0.5652 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6812   -0.5615    2.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3799    0.5383   -0.5819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2796    0.1511   -1.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9562    0.1618    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    1.5135   -2.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065    0.2295   -2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7153   -0.1188   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2547   -1.1564   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747   -0.1069    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    2.3657   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582    2.1349    1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    2.9831    0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    1.8994    2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    1.0812   -0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1950    1.0288   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8117    2.2092    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4584    1.8360    1.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465    0.1388    2.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0050    1.1227    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467   -1.5523    1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6669   -0.1547    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7689   -1.4476    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    1.5778    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4595   -0.5792    2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    1.2268   -2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.4058   -3.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7617    0.3974   -1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2874   -0.9768    1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    0.7303   -2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    1.6200   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776   -0.1602   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413   -1.2714   -1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147   -2.9390    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -2.9120   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -3.0754    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218   -1.3178    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3526   -0.7097   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -2.3958   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -2.3715    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209   -1.8542   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001   -0.3031    2.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5689   -1.6712    2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8743    0.0189    2.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3382    0.9811   -2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0547   -0.8223   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2824    0.0852   -1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0694    0.2238    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7007   -0.8727    0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6406    0.8440    1.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  6
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  1
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  2 31  1  0
 31 32  1  0
 31 33  1  0
 29  3  1  0
 21 16  1  0
 29  6  1  0
 26  7  1  0
 24 10  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  1
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  6
  7 44  1  6
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  1
 11 50  1  0
 11 51  1  0
 12 52  1  1
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 25 63  1  0
 25 64  1  0
 26 65  1  1
 27 66  1  0
 27 67  1  0
 28 68  1  0
 28 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 15 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 21 57  1  0
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  0
 33 77  1  0
 33 78  1  0
M  END


  Mrv1652309032222242D          

 33 37  0  0  1  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2019   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -2.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  4  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 29  1  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  1  0  0  0
  2 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181822

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2C3CCC4C[C@H](CC[C@]4(C)C3CC[C@]12C)N=C(O)C1=CC=CN=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H45N3O/c1-19(32(4)5)24-10-11-25-23-9-8-21-17-22(31-27(33)20-7-6-16-30-18-20)12-14-28(21,2)26(23)13-15-29(24,25)3/h6-7,16,18-19,21-26H,8-15,17H2,1-5H3,(H,31,33)/t19?,21?,22-,23?,24?,25?,26?,28-,29+/m0/s1

> <INCHI_KEY>
LMILOBNADVQQTH-FSZRJVMESA-N

> <FORMULA>
C29H45N3O

> <MOLECULAR_WEIGHT>
451.699

> <EXACT_MASS>
451.356263081

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.34429251823426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,5S,15S)-14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]pyridine-3-carboximidic acid

> <JCHEM_LOGP>
3.2894466513380856

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.762429055862967

> <JCHEM_PKA_STRONGEST_BASIC>
10.301557496003559

> <JCHEM_POLAR_SURFACE_AREA>
48.720000000000006

> <JCHEM_REFRACTIVITY>
135.79819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,5S,15S)-14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]pyridine-3-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      16.362  -3.071   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      19.394  -2.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.910  -2.257   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.903  -3.435   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      21.380  -4.883   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       3.257  -5.652   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.676  -4.226   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
CONECT    7    6    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   22                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   12   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   10   25   26                                             
CONECT   25   24                                                            
CONECT   26   24    7   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    6    3   30                                             
CONECT   30   29                                                            
CONECT   31    2   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Value	Source
N-[(2S,5S,15S)-14-[1-(Dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-5-yl]pyridine-3-carboximidate	Generator

Chemical Formula

C₂₉H₄₅N₃O

Average Mass

451.6990 Da

Monoisotopic Mass

451.35626 Da

IUPAC Name

N-[(2S,5S,15S)-14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]pyridine-3-carboximidic acid

Traditional Name

N-[(2S,5S,15S)-14-[1-(dimethylamino)ethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]pyridine-3-carboximidic acid

CAS Registry Number

Not Available

SMILES

CC(C1CCC2C3CCC4C[C@H](CC[C@]4(C)C3CC[C@]12C)N=C(O)C1=CC=CN=C1)N(C)C

InChI Identifier

InChI=1S/C29H45N3O/c1-19(32(4)5)24-10-11-25-23-9-8-21-17-22(31-27(33)20-7-6-16-30-18-20)12-14-28(21,2)26(23)13-15-29(24,25)3/h6-7,16,18-19,21-26H,8-15,17H2,1-5H3,(H,31,33)/t19?,21?,22-,23?,24?,25?,26?,28-,29+/m0/s1

InChI Key

LMILOBNADVQQTH-FSZRJVMESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pachysandra terminalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azasteroids and derivatives. These are steroid derivatives in which one carbon atom in the steroidal skeleton has been substituted with a nitrogen atom.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Azasteroids and derivatives

Direct Parent

Azasteroids and derivatives

Alternative Parents

Substituents

22-azasteroid
Pregnane-skeleton
Pregnane-type alkaloid
Steroidal alkaloid
Azasteroid
Nicotinamide
Alkaloid or derivatives
Pyridine carboxylic acid or derivatives
Pyridinecarboxamide
Pyridine
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.29	ChemAxon
pKa (Strongest Acidic)	7.76	ChemAxon
pKa (Strongest Basic)	10.3	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	48.72 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	135.8 m³·mol⁻¹	ChemAxon
Polarizability	55.34 Å³	ChemAxon
Number of Rings	5	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

4476017

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317103

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid (NP0181822)

MOL for NP0181822 (n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid)

3D MOL for NP0181822 (n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid)

3D SDF for NP0181822 (n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid)

3D-SDF for NP0181822 (n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid)

PDB for NP0181822 (n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid)

3D PDB for NP0181822 (n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid)

SMILES for NP0181822 (n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid)

INCHI for NP0181822 (n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid)

Structure for NP0181822 (n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid)

3D Structure for NP0181822 (n-[(7s,9as,11as)-1-[1-(dimethylamino)ethyl]-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-7-yl]pyridine-3-carboximidic acid)