NP-MRD: Showing NP-Card for 2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid (NP0159447)

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Record Information

Version

2.0

Created at

2022-09-02 17:12:01 UTC

Updated at

2022-09-02 17:12:01 UTC

NP-MRD ID

NP0159447

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid

Description

2-Amino-3-({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton. 2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid is found in Squalus acanthias. Based on a literature review very few articles have been published on 2-amino-3-({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022219122D          

 46 49  0  0  0  0            999 V2000
   13.2863   -4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2863   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574   -3.3843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1429   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4284   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4284   -4.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -3.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140   -2.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0008   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0008   -2.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7153   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4297   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1442   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1442   -4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8587   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449   -2.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7519   -1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1644   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9714   -2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5234   -2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2685   -1.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3304   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5853   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3923   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6472   -4.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4542   -4.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0062   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8132   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3652   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1722   -3.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7242   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5312   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0832   -2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8902   -2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4422   -1.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0952   -4.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2882   -4.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0333   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4812   -4.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2263   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6743   -4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8673   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6124   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9993   -3.8594    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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 45  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

114117  0  0  0  0  0  0  0  0999 V2000
    8.1640    1.0045   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9611    2.4219   -0.3181 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0944    3.3578   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2737    3.5162   -1.4533 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6685    2.5147   -1.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6174    1.0671   -1.9404 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9136    0.7580   -3.1515 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3276    0.1346   -0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7382    0.3444    0.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5928   -1.0117   -1.1040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535    2.5359    0.9556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6900    3.0320    1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7545    2.0469    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376    0.9254    1.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279    0.4043    2.1868 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3405   -0.7097    3.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606    0.1553    0.9621 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8832   -0.9501    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406   -1.4849   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125   -0.3937   -0.3256 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2686   -1.0645   -0.4419 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4433   -0.8309   -1.7302 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4702   -1.1691   -2.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5883   -1.8184   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -2.0246   -0.5556 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8026   -2.1880   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -0.9202   -0.8833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4728   -0.7432    0.2317 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5219   -1.6602    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6232   -1.5902   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2177   -0.2005   -0.5754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2887    0.0350   -1.4817 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4905   -0.7004   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1462   -0.2566    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5693    1.1541    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5582    1.5900   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8122    0.8712   -0.8091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    0.3106   -0.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    0.2402    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -1.0216    0.5189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5324   -1.6801    1.8305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -0.6585    0.6928 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0087   -1.2786    1.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -0.7847    2.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9475    0.0888    1.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5108    1.5208    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.5388    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6502    0.8239   -1.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1590    0.4960   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    2.8339   -1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6306    4.3971    0.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6470    3.1502    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3940    2.6520   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3480    3.0091   -2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573    0.8302   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331    1.5399   -3.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   -0.0949   -3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540   -1.9172   -0.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    2.9015    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764    1.6770   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    1.2495    2.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620    0.0814    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7524    1.2621    2.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4824   -0.6731    3.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060   -1.7056    2.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -0.4744    3.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    1.1010    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5370   -0.6216   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104   -1.7216    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202   -2.4343   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488   -1.7114   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519    0.4235   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -2.1883   -0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    0.2152   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617   -2.1307   -2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -2.7936   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632   -1.5748   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0257   -3.0209   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919   -2.9317   -0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8559   -2.6493   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200   -0.8277   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238    0.2209    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1635   -2.6786    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0199   -1.4127    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2014   -1.7911   -1.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3817   -2.3545   -0.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3790    0.4933   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4616    0.0787    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0138   -0.2204   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3400   -1.7986   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2106   -0.5277   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0144   -0.9137    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4364   -0.4487    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0237    1.3315    1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7137    1.8842    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8177    2.6639   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1530    1.6274   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1950    0.5969   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9205    0.2322   -0.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1423    0.4650   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3926    1.1855   -0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    1.1378    0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001    0.4001    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5302   -2.1206    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9044   -2.5560    2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6795   -0.9540    2.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    0.4337    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -2.3780    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6080   -1.1860    2.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573   -1.6526    2.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673   -0.1754    3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1127    2.0348    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8492    1.6029    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3830    2.1791    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 14  1  0
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  3 51  1  0
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  5 53  1  0
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 26 80  1  0
 27 81  1  6
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 41104  1  0
 41105  1  0
 41106  1  0
 42107  1  1
 43108  1  0
 43109  1  0
 44110  1  0
 44111  1  0
 46112  1  0
 46113  1  0
 46114  1  0
 28 82  1  0
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 31 87  1  0
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 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
M  END


  Mrv1652309022219122D          

 46 49  0  0  0  0            999 V2000
   13.2863   -4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2863   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574   -3.3843    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1429   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4284   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4284   -4.2093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   -3.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140   -2.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0008   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0008   -2.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7153   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4297   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1442   -3.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1442   -4.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8587   -2.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449   -2.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7519   -1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1644   -2.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9714   -2.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5234   -2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2685   -1.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3304   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5853   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3923   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6472   -4.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4542   -4.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0062   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8132   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3652   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1722   -3.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7242   -2.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5312   -3.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0832   -2.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8902   -2.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4422   -1.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0952   -4.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2882   -4.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0333   -3.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4812   -4.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2263   -3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6743   -4.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8673   -4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6124   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9993   -3.8594    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
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 21 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 17 45  1  0  0  0  0
 20 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0159447

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(=O)C(C)CSCC(N)C(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)NCCCNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C37H68N4O4S/c1-24(8-11-32(42)25(2)22-46-23-31(39)35(44)45)28-9-10-29-34-30(13-15-37(28,29)4)36(3)14-12-27(20-26(36)21-33(34)43)41-19-7-18-40-17-6-5-16-38/h24-31,33-34,40-41,43H,5-23,38-39H2,1-4H3,(H,44,45)

> <INCHI_KEY>
HBOQOYRDTBMRAJ-UHFFFAOYSA-N

> <FORMULA>
C37H68N4O4S

> <MOLECULAR_WEIGHT>
665.04

> <EXACT_MASS>
664.49612786

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
82.01035210203364

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.3214394377911935

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
19.576109948363968

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.24959898858594

> <JCHEM_PKA_STRONGEST_BASIC>
10.899208440171913

> <JCHEM_POLAR_SURFACE_AREA>
150.70000000000002

> <JCHEM_REFRACTIVITY>
189.94519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      24.801  -7.857   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.801  -6.317   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.467  -5.547   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      22.134  -6.317   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      20.800  -5.547   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.466  -6.317   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      19.466  -7.857   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      18.133  -5.547   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      16.799  -6.317   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      18.133  -4.007   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      26.135  -5.547   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      26.135  -4.007   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      27.468  -6.317   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.802  -5.547   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.136  -6.317   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      30.136  -7.857   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.470  -5.547   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.631  -4.016   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.137  -3.696   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.907  -5.029   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.413  -5.349   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.444  -4.205   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      35.968  -2.740   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      37.950  -4.525   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      38.426  -5.990   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      39.932  -6.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      40.408  -7.775   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      41.914  -8.095   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      42.945  -6.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.451  -7.271   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.482  -6.126   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      46.988  -6.446   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      48.019  -5.302   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      49.525  -5.622   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      50.555  -4.478   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      52.062  -4.798   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      53.092  -3.653   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      39.378  -8.919   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.871  -8.599   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      37.395  -7.134   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      36.365  -8.279   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      35.889  -6.814   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      34.859  -7.958   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.352  -7.638   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      32.876  -6.174   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.732  -7.204   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   45                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   45                                                  
CONECT   21   20   22   42                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   27   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   25   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   21   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   17   20   46                                             
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-3-({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoate	Generator
2-Amino-3-({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-2-methyl-3-oxoheptyl}sulphanyl)propanoate	Generator
2-Amino-3-({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-2-methyl-3-oxoheptyl}sulphanyl)propanoic acid	Generator

Chemical Formula

C₃₇H₆₈N₄O₄S

Average Mass

665.0400 Da

Monoisotopic Mass

664.49613 Da

IUPAC Name

2-amino-3-({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid

Traditional Name

2-amino-3-({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=O)C(C)CSCC(N)C(O)=O)C1CCC2C3C(O)CC4CC(CCC4(C)C3CCC12C)NCCCNCCCCN

InChI Identifier

InChI=1S/C37H68N4O4S/c1-24(8-11-32(42)25(2)22-46-23-31(39)35(44)45)28-9-10-29-34-30(13-15-37(28,29)4)36(3)14-12-27(20-26(36)21-33(34)43)41-19-7-18-40-17-6-5-16-38/h24-31,33-34,40-41,43H,5-23,38-39H2,1-4H3,(H,44,45)

InChI Key

HBOQOYRDTBMRAJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Squalus acanthias	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholestane steroids. These are steroids with a structure containing the 27-carbon cholestane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholestane steroids

Alternative Parents

Substituents

Cholestane-skeleton
24-oxosteroid
Monohydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Pregnane-type alkaloid
Steroidal alkaloid
Oxosteroid
Hydroxysteroid
7-hydroxysteroid
Azasteroid
Cysteine or derivatives
Alpha-amino acid
Alpha-amino acid or derivatives
Alkaloid or derivatives
Cyclic alcohol
Amino acid
Ketone
Secondary alcohol
Amino acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Dialkylthioether
Secondary aliphatic amine
Sulfenyl compound
Thioether
Secondary amine
Monocarboxylic acid or derivatives
Amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Organopnictogen compound
Organic oxide
Primary aliphatic amine
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.19	ALOGPS
logP	1.32	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	2.25	ChemAxon
pKa (Strongest Basic)	10.9	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	150.7 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	189.95 m³·mol⁻¹	ChemAxon
Polarizability	82.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73837041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid (NP0159447)

MOL for NP0159447 (2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid)

3D MOL for NP0159447 (2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid)

3D SDF for NP0159447 (2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid)

3D-SDF for NP0159447 (2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid)

PDB for NP0159447 (2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid)

3D PDB for NP0159447 (2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid)

SMILES for NP0159447 (2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid)

INCHI for NP0159447 (2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid)

Structure for NP0159447 (2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid)

3D Structure for NP0159447 (2-amino-3-({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4-hydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-oxoheptyl}sulfanyl)propanoic acid)