NP-MRD: Showing NP-Card for Pseudodysidenin (NP0025494)

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Record Information

Version

1.0

Created at

2021-06-19 17:36:22 UTC

Updated at

2021-06-29 23:50:29 UTC

NP-MRD ID

NP0025494

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudodysidenin

Provided By

JEOL Database JEOL Logo

Description

Pseudodysidenin is found in Lamellodysidea herbacea and Lyngbya majuscula. It was first documented in 2001 (Jimenez, J. I., et al.). Based on a literature review very few articles have been published on (3S)-4,4,4-trichloro-3-methyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-{methyl[(1S)-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}butyl]butanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119363D          

 52 52  0  0  0  0            999 V2000
    0.6674   -4.4115   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -2.9552   -0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7293   -2.7571   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -2.9098   -3.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -2.6446   -4.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -2.2993   -3.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -2.3039   -2.2061 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -1.9730   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -2.3240   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.7482    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.5036    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    0.3589    0.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8056    1.1031   -1.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9588    2.1389   -1.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3079    1.3970   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    3.1163   -2.5553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2361    4.0704   -2.3525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    4.3206   -2.6592 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    2.2536   -4.1255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.2581    1.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.8865    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169    1.7709    1.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    2.7213    3.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4837    3.6970    3.8236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035    4.8617    2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    4.1727    5.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7502    2.7798    6.3289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    4.9960    5.0603 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    5.3098    5.9971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -4.7385   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -4.5498    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -5.0816   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -2.7587    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -2.7192   -5.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -2.0519   -4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -3.1077   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -1.4845   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.6901   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.0839    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    1.5943   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    0.3734   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    2.7580   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    0.7268   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    2.0885   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.7910   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    1.3037    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    3.2712    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    2.0041    3.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    3.1740    4.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    4.4900    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    5.5261    3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    5.4619    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  1  0  0  0
 21 23  1  0  0  0  0
 14 15  1  0  0  0  0
 12 10  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 12  1  0  0  0  0
 10 11  2  0  0  0  0
 24 26  1  0  0  0  0
 10  8  1  0  0  0  0
 16 14  1  0  0  0  0
  8  2  1  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 12 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 16 18  1  6  0  0  0
 17 16  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
 26 28  1  0  0  0  0
 21 22  2  0  0  0  0
 14 13  1  0  0  0  0
  8  9  1  0  0  0  0
 14 42  1  1  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 12 39  1  1  0  0  0
 20 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  1  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
  2 33  1  1  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
M  END

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
    0.6674   -4.4115   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -2.9552   -0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7293   -2.7571   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -2.9098   -3.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -2.6446   -4.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -2.2993   -3.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -2.3039   -2.2061 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -1.9730   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -2.3240   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.7482    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.5036    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    0.3589    0.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8056    1.1031   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    2.1389   -1.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3079    1.3970   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    3.1163   -2.5553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2361    4.0704   -2.3525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    4.3206   -2.6592 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    2.2536   -4.1255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.2581    1.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.8865    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169    1.7709    1.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    2.7213    3.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    3.6970    3.8236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035    4.8617    2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    4.1727    5.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7502    2.7798    6.3289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    4.9960    5.0603 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    5.3098    5.9971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -4.7385   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -4.5498    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -5.0816   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -2.7587    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -2.7192   -5.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -2.0519   -4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -3.1077   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -1.4845   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.6901   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.0839    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    1.5943   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    0.3734   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    2.7580   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    0.7268   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    2.0885   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.7910   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    1.3037    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    3.2712    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    2.0041    3.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    3.1740    4.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    4.4900    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    5.5261    3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    5.4619    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  1
 21 23  1  0
 14 15  1  0
 12 10  1  0
 23 24  1  0
 24 25  1  0
 13 12  1  0
 10 11  2  0
 24 26  1  0
 10  8  1  0
 16 14  1  0
  8  2  1  0
 26 27  1  0
  2  1  1  0
 12 20  1  0
  2  3  1  0
  3  4  2  0
 16 18  1  6
 17 16  1  0
 16 19  1  0
 20 21  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
 26 28  1  0
 21 22  2  0
 14 13  1  0
  8  9  1  0
 14 42  1  1
 13 40  1  0
 13 41  1  0
 12 39  1  1
 20 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  1
 15 43  1  0
 15 44  1  0
 15 45  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
  2 33  1  1
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
M  END


  Mrv1652306192119363D          

 52 52  0  0  0  0            999 V2000
    0.6674   -4.4115   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -2.9552   -0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7293   -2.7571   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -2.9098   -3.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -2.6446   -4.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -2.2993   -3.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -2.3039   -2.2061 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -1.9730   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -2.3240   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.7482    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.5036    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    0.3589    0.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8056    1.1031   -1.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9588    2.1389   -1.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3079    1.3970   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    3.1163   -2.5553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2361    4.0704   -2.3525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    4.3206   -2.6592 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    2.2536   -4.1255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.2581    1.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.8865    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169    1.7709    1.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    2.7213    3.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4837    3.6970    3.8236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035    4.8617    2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    4.1727    5.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7502    2.7798    6.3289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    4.9960    5.0603 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    5.3098    5.9971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -4.7385   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -4.5498    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -5.0816   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -2.7587    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -2.7192   -5.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -2.0519   -4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -3.1077   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -1.4845   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.6901   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.0839    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    1.5943   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    0.3734   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    2.7580   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    0.7268   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    2.0885   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.7910   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    1.3037    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    3.2712    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    2.0041    3.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    3.1740    4.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    4.4900    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    5.5261    3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    5.4619    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  1  0  0  0
 21 23  1  0  0  0  0
 14 15  1  0  0  0  0
 12 10  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 12  1  0  0  0  0
 10 11  2  0  0  0  0
 24 26  1  0  0  0  0
 10  8  1  0  0  0  0
 16 14  1  0  0  0  0
  8  2  1  0  0  0  0
 26 27  1  0  0  0  0
  2  1  1  0  0  0  0
 12 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 16 18  1  6  0  0  0
 17 16  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
 26 28  1  0  0  0  0
 21 22  2  0  0  0  0
 14 13  1  0  0  0  0
  8  9  1  0  0  0  0
 14 42  1  1  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 12 39  1  1  0  0  0
 20 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  1  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
  2 33  1  1  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl)[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C1=NC([H])=C([H])S1)C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)/t9-,10-,11-,12-/m0/s1

> <INCHI_KEY>
MBVQTLXBQHZLRO-BJDJZHNGSA-N

> <FORMULA>
C17H23Cl6N3O2S

> <MOLECULAR_WEIGHT>
546.15

> <EXACT_MASS>
542.9642144

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
50.33598363303739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[(3S)-4,4,4-trichloro-3-methylbutanamido]pentanamide

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.386683377333334

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.0179839189688

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.547523434634325

> <JCHEM_PKA_STRONGEST_BASIC>
2.1239913490097098

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
123.37329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[(3S)-4,4,4-trichloro-3-methylbutanamido]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
    0.6674   -4.4115   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -2.9552   -0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7293   -2.7571   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -2.9098   -3.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -2.6446   -4.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -2.2993   -3.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -2.3039   -2.2061 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -1.9730   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -2.3240   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.7482    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.5036    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    0.3589    0.1270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8056    1.1031   -1.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    2.1389   -1.3577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3079    1.3970   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535    3.1163   -2.5553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2361    4.0704   -2.3525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    4.3206   -2.6592 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    2.2536   -4.1255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.2581    1.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.8865    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169    1.7709    1.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    2.7213    3.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    3.6970    3.8236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035    4.8617    2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    4.1727    5.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7502    2.7798    6.3289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    4.9960    5.0603 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    5.3098    5.9971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -4.7385   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -4.5498    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -5.0816   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -2.7587    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -2.7192   -5.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -2.0519   -4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -3.1077   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -1.4845   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.6901   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.0839    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    1.5943   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    0.3734   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    2.7580   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    0.7268   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    2.0885   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.7910   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    1.3037    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    3.2712    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    2.0041    3.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    3.1740    4.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    4.4900    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    5.5261    3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    5.4619    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  1
 21 23  1  0
 14 15  1  0
 12 10  1  0
 23 24  1  0
 24 25  1  0
 13 12  1  0
 10 11  2  0
 24 26  1  0
 10  8  1  0
 16 14  1  0
  8  2  1  0
 26 27  1  0
  2  1  1  0
 12 20  1  0
  2  3  1  0
  3  4  2  0
 16 18  1  6
 17 16  1  0
 16 19  1  0
 20 21  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
 26 28  1  0
 21 22  2  0
 14 13  1  0
  8  9  1  0
 14 42  1  1
 13 40  1  0
 13 41  1  0
 12 39  1  1
 20 46  1  0
 23 47  1  0
 23 48  1  0
 24 49  1  1
 15 43  1  0
 15 44  1  0
 15 45  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
  2 33  1  1
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  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       0.667  -4.412  -0.512  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.101  -2.955  -0.701  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.729  -2.757  -2.070  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.096  -2.910  -3.220  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.955  -2.645  -4.267  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.239  -2.299  -3.912  0.00  0.00           C+0
HETATM    7  S   UNK     0       3.388  -2.304  -2.206  0.00  0.00           S+0
HETATM    8  N   UNK     0       0.005  -1.973  -0.530  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.315  -2.324  -1.053  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.332  -0.748   0.039  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.476  -0.504   0.446  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.745   0.359   0.127  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.806   1.103  -1.221  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.959   2.139  -1.358  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.308   1.397  -1.421  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.754   3.116  -2.555  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -0.236   4.070  -2.353  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0      -3.089   4.321  -2.659  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0      -1.662   2.254  -4.125  0.00  0.00          Cl+0
HETATM   20  N   UNK     0      -0.323   1.258   1.202  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.201   1.887   2.046  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.417   1.771   1.953  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.515   2.721   3.112  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.484   3.697   3.824  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.804   4.862   2.864  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.949   4.173   5.202  0.00  0.00           C+0
HETATM   27 Cl   UNK     0      -0.750   2.780   6.329  0.00  0.00          Cl+0
HETATM   28 Cl   UNK     0       0.640   4.996   5.060  0.00  0.00          Cl+0
HETATM   29 Cl   UNK     0      -2.095   5.310   5.997  0.00  0.00          Cl+0
HETATM   30  H   UNK     0      -0.041  -4.739  -1.281  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.193  -4.550   0.465  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.533  -5.082  -0.565  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.857  -2.759   0.069  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.589  -2.719  -5.284  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.072  -2.052  -4.553  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.742  -3.108  -0.422  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.007  -1.484  -1.063  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.223  -2.690  -2.079  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.700  -0.084   0.416  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.164   1.594  -1.368  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.885   0.373  -2.037  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.975   2.758  -0.453  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.360   0.727  -2.285  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.153   2.088  -1.477  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.471   0.791  -0.525  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.679   1.304   1.373  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.314   3.271   2.650  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.077   2.004   3.814  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.433   3.174   4.009  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.192   4.490   1.910  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.570   5.526   3.274  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.915   5.462   2.643  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    8    1    3   33                                             
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    3                                                       
CONECT    8   10    2    9                                                  
CONECT    9    8   36   37   38                                             
CONECT   10   12   11    8                                                  
CONECT   11   10                                                            
CONECT   12   10   13   20   39                                             
CONECT   13   12   14   40   41                                             
CONECT   14   15   16   13   42                                             
CONECT   15   14   43   44   45                                             
CONECT   16   14   18   17   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   12   21   46                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24   47   48                                             
CONECT   24   23   25   26   49                                             
CONECT   25   24   50   51   52                                             
CONECT   26   29   24   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   20                                                            
CONECT   47   23                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  104    0
END

RDKit          3D

52 52  0  0  0  0  0  0  0  0999 V2000
    0.6674   -4.4115   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1010   -2.9552   -0.7013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7293   -2.7571   -2.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959   -2.9098   -3.2195 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546   -2.6446   -4.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390   -2.2993   -3.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -2.3039   -2.2061 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -1.9730   -0.5301 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -2.3240   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321   -0.7482    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757   -0.5036    0.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7535    3.1163   -2.5553 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2361    4.0704   -2.3525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0892    4.3206   -2.6592 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    2.2536   -4.1255 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231    1.2581    1.2018 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2006    1.8865    2.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4169    1.7709    1.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151    2.7213    3.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4837    3.6970    3.8236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8035    4.8617    2.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490    4.1727    5.2018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7502    2.7798    6.3289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6402    4.9960    5.0603 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0950    5.3098    5.9971 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0410   -4.7385   -1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -4.5498    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -5.0816   -0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569   -2.7587    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -2.7192   -5.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -2.0519   -4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422   -3.1077   -0.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -1.4845   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2233   -2.6901   -2.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -0.0839    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636    1.5943   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8853    0.3734   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    2.7580   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600    0.7268   -2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    2.0885   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.7910   -0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6794    1.3037    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138    3.2712    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    2.0041    3.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326    3.1740    4.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    4.4900    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5696    5.5261    3.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9151    5.4619    2.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 29  1  1
 21 23  1  0
 14 15  1  0
 12 10  1  0
 23 24  1  0
 24 25  1  0
 13 12  1  0
 10 11  2  0
 24 26  1  0
 10  8  1  0
 16 14  1  0
  8  2  1  0
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  2  1  1  0
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  2  3  1  0
  3  4  2  0
 16 18  1  6
 17 16  1  0
 16 19  1  0
 20 21  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
 26 28  1  0
 21 22  2  0
 14 13  1  0
  8  9  1  0
 14 42  1  1
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 23 48  1  0
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 15 43  1  0
 15 44  1  0
 15 45  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
  2 33  1  1
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 34  1  0
  6 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
M  END

View in JSmol

Synonyms

Value	Source
(3S)-4,4,4-Trichloro-3-methyl-N-[(1S,3S)-4,4,4-trichloro-3-methyl-1-{methyl[(1S)-1-(1,3-thiazol-2-yl)ethyl]carbamoyl}butyl]butanimidate	Generator

Chemical Formula

C₁₇H₂₃Cl₆N₃O₂S

Average Mass

546.1500 Da

Monoisotopic Mass

542.96421 Da

IUPAC Name

(2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[(3S)-4,4,4-trichloro-3-methylbutanamido]pentanamide

Traditional Name

(2S,4S)-5,5,5-trichloro-N,4-dimethyl-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]-2-[(3S)-4,4,4-trichloro-3-methylbutanamido]pentanamide

CAS Registry Number

Not Available

SMILES

[H]N(C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl)[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C1=NC([H])=C([H])S1)C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C17H23Cl6N3O2S/c1-9(16(18,19)20)7-12(25-13(27)8-10(2)17(21,22)23)15(28)26(4)11(3)14-24-5-6-29-14/h5-6,9-12H,7-8H2,1-4H3,(H,25,27)/t9-,10-,11-,12-/m0/s1

InChI Key

MBVQTLXBQHZLRO-BJDJZHNGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 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
Lamellodysidea herbacea	LOTUS Database	35616633
Lyngbya majuscula	JEOL database	Jimenez, J. I., et al, J. Nat. Prod. 64, 200 (2001)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.7	ALOGPS
logP	4.39	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	10.55	ChemAxon
pKa (Strongest Basic)	2.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	123.37 m³·mol⁻¹	ChemAxon
Polarizability	50.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

8920481

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10745152

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jimenez, J. I., et al. (2001). Jimenez, J. I., et al, J. Nat. Prod. 64, 200 (2001). J. Nat. Prod..

Showing NP-Card for Pseudodysidenin (NP0025494)

MOL for NP0025494 (Pseudodysidenin)

3D MOL for NP0025494 (Pseudodysidenin)

3D SDF for NP0025494 (Pseudodysidenin)

3D-SDF for NP0025494 (Pseudodysidenin)

PDB for NP0025494 (Pseudodysidenin)

3D PDB for NP0025494 (Pseudodysidenin)

SMILES for NP0025494 (Pseudodysidenin)

INCHI for NP0025494 (Pseudodysidenin)

Structure for NP0025494 (Pseudodysidenin)

3D Structure for NP0025494 (Pseudodysidenin)