NP-MRD: Showing NP-Card for {6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid (NP0328181)

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Record Information

Version

2.0

Created at

2022-09-12 11:25:23 UTC

Updated at

2022-09-12 11:25:23 UTC

NP-MRD ID

NP0328181

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid

Description

({6-[5-({3-[(4-Aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-methylheptan-3-yl}oxy)sulfonic acid belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. {6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid is found in Squalus acanthias. Based on a literature review very few articles have been published on ({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-2-methylheptan-3-yl}oxy)sulfonic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122213252D          

 44 47  0  0  0  0            999 V2000
   -4.3229    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    7.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    6.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    7.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    8.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    7.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    7.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    8.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    6.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    8.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    8.3192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269    8.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    9.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484    7.5122    0.0000 O   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
  2  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
  7  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  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 23 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
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 13 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
 36 38  1  0  0  0  0
  9 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
  -10.4661    1.3671   -1.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2318    0.5585   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6581   -0.9064   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7076    0.9981    0.2055 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4624    0.2338    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    0.3964   -0.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473   -0.4294    0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5753   -1.8658    0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404   -0.2208   -0.6579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5023    1.2664   -0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264    1.1144   -1.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154   -0.0382   -0.9902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3875    0.2385   -0.2499 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0480   -1.0003    0.5059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9828   -1.4949    1.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079   -1.1522    1.1207 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8911   -0.1374    1.9816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -0.9009   -0.3162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7046   -2.2869   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3879   -0.8395    1.2003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2734   -0.7882    2.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -2.0436    0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465   -1.6793    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033   -0.5654    0.8980 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5007   -0.2688    0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    0.3620   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    0.5087   -1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705   -0.8868   -1.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7106   -0.8907   -2.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6002   -0.3266   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0283   -0.3337   -1.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9146    0.2289   -0.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5681    1.6505   -0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4813    2.1432    0.7188 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4505    0.5948    1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0734    0.3687    0.6578 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2743    1.6172    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    1.3909    0.6401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6924    2.6085    0.1485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6734    0.6911    1.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2076    2.0297    2.0013 S   0  0  0  0  0  6  0  0  0  0  0  0
   -9.5789    3.2894    1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7064    2.1023    1.9306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8097    1.7988    3.6351 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5698    1.5305   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3920    0.8313   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412    2.3830   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5141    0.7354   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8134   -1.5656   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5532   -1.0997   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9551   -1.1095   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5590    2.0777    0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7518   -0.7579    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1286    0.7541    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5543   -0.0070   -1.3509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078    1.4568   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -0.1533    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3100   -2.4213    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6887   -2.0116    0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1755   -2.4667   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1425   -0.4121   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2278    1.5894    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2682    1.8764   -1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    2.0126   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    0.8493   -2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.6547   -1.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    0.3984   -1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383   -1.8237   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8251   -2.6113    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8244   -1.1274    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0006   -2.0475    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184   -0.1495    2.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2736   -2.1631   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -2.5335   -1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661   -3.0920   -0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3412   -0.6848    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -1.7898    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7258    0.0517    3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5582   -2.6032    1.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7016   -2.7346    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3431   -1.5265   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167   -2.5879    0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -1.0238    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    0.1861    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9115    1.3532   -1.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367   -0.2403   -1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627    0.8834   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    1.1740   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604   -1.5075   -2.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3423   -1.4168   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7711   -0.3917   -3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4883   -0.8491   -0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3303    0.7411   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1306    0.2911   -2.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3604   -1.3519   -2.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7817   -0.3649    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9859    0.1262   -0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5503    1.7553    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7058    2.2893   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694    2.7812    1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8390    1.2997    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    1.5010    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290    0.8544    2.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    0.1841   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4807    2.1213    1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    2.3381    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    1.3219    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199    3.2924    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9187    0.8223    3.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 38  1  0
 38 39  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 24  1  0
 24 23  1  0
 23 22  1  0
 22 20  1  0
 20 21  1  1
 20 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  6
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  4 40  1  0
 40 41  1  0
 41 44  1  0
 41 42  2  0
 41 43  2  0
 18  9  1  0
 18 12  1  0
 14 13  1  0
 20 36  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  6
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  1
  8 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  6
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  6
 13 67  1  6
 38107  1  1
 39108  1  0
 37105  1  0
 37106  1  0
 36104  1  6
 35102  1  0
 35103  1  0
 24 83  1  1
 23 81  1  0
 23 82  1  0
 22 79  1  0
 22 80  1  0
 21 76  1  0
 21 77  1  0
 21 78  1  0
 14 68  1  6
 15 69  1  0
 15 70  1  0
 16 71  1  1
 17 72  1  0
 19 73  1  0
 19 74  1  0
 19 75  1  0
 25 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 30 92  1  0
 30 93  1  0
 31 94  1  0
 31 95  1  0
 32 96  1  0
 32 97  1  0
 33 98  1  0
 33 99  1  0
 34100  1  0
 34101  1  0
 44109  1  0
M  END


  Mrv1652309122213252D          

 44 47  0  0  0  0            999 V2000
   -4.3229    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5159    7.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    6.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610    7.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    8.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    7.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0950    7.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    8.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131    6.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130    8.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    8.3192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269    8.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7915    9.1261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4484    7.5122    0.0000 O   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
  2  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
  7  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  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 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
 23 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
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 13 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
 36 38  1  0  0  0  0
  9 38  1  0  0  0  0
 12 38  1  0  0  0  0
 38 39  1  0  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328181

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)NCCCNCCCCN)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H65N3O6S/c1-22(2)30(43-44(40,41)42)12-9-23(3)26-10-11-27-32-28(21-31(39)34(26,27)5)33(4)14-13-25(19-24(33)20-29(32)38)37-18-8-17-36-16-7-6-15-35/h22-32,36-39H,6-21,35H2,1-5H3,(H,40,41,42)

> <INCHI_KEY>
MLKPSUWJBRKLRQ-UHFFFAOYSA-N

> <FORMULA>
C34H65N3O6S

> <MOLECULAR_WEIGHT>
643.97

> <EXACT_MASS>
643.459407999

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
77.45999528335608

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl}oxy)sulfonic acid

> <JCHEM_LOGP>
2.011637626634969

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4024786971826506

> <JCHEM_PKA_STRONGEST_BASIC>
10.894395667266245

> <JCHEM_POLAR_SURFACE_AREA>
154.14

> <JCHEM_REFRACTIVITY>
175.94050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl}oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.069  12.920   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.563  13.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.533  12.096   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.087  14.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.581  15.025   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.550  13.881   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.044  14.201   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.568  15.665   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.013  13.056   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.518  13.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.144  11.810   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.580  12.455   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.118  15.849   0.000  0.00  0.00           O+0
HETATM   41  S   UNK     0      -8.624  15.529   0.000  0.00  0.00           S+0
HETATM   42  O   UNK     0     -10.130  15.209   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -8.944  17.035   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.304  14.023   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   38                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   38                                                  
CONECT   13   12   14   34                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   19   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   17   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   13   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    9   12   39                                             
CONECT   39   38                                                            
CONECT   40    4   41                                                       
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

View in JSmol

Synonyms

Value	Source
({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-2-methylheptan-3-yl}oxy)sulfonate	Generator
({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-2-methylheptan-3-yl}oxy)sulphonate	Generator
({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0,.0,]heptadecan-14-yl]-2-methylheptan-3-yl}oxy)sulphonic acid	Generator

Chemical Formula

C₃₄H₆₅N₃O₆S

Average Mass

643.9700 Da

Monoisotopic Mass

643.45941 Da

IUPAC Name

({6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl}oxy)sulfonic acid

Traditional Name

{6-[5-({3-[(4-aminobutyl)amino]propyl}amino)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2-methylheptan-3-yl}oxysulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(CCC4(C)C3CC(O)C12C)NCCCNCCCCN)OS(O)(=O)=O

InChI Identifier

InChI=1S/C34H65N3O6S/c1-22(2)30(43-44(40,41)42)12-9-23(3)26-10-11-27-32-28(21-31(39)34(26,27)5)33(4)14-13-25(19-24(33)20-29(32)38)37-18-8-17-36-16-7-6-15-35/h22-32,36-39H,6-21,35H2,1-5H3,(H,40,41,42)

InChI Key

MLKPSUWJBRKLRQ-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 dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Dihydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Dihydroxy bile acid, alcohol, or derivatives
Sulfated steroid skeleton
Pregnane-type alkaloid
Steroidal alkaloid
12-hydroxysteroid
Hydroxysteroid
7-hydroxysteroid
Azasteroid
Alkaloid or derivatives
Sulfuric acid ester
Alkyl sulfate
Sulfuric acid monoester
Sulfate-ester
Cyclic alcohol
Organic sulfuric acid or derivatives
Secondary alcohol
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Primary amine
Alcohol
Amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.01	ChemAxon
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	10.89	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	154.14 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	175.94 m³·mol⁻¹	ChemAxon
Polarizability	77.46 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

19001898

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21335034

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid (NP0328181)

MOL for NP0328181 ({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid)

3D MOL for NP0328181 ({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid)

3D SDF for NP0328181 ({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid)

3D-SDF for NP0328181 ({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid)

PDB for NP0328181 ({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid)

3D PDB for NP0328181 ({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid)

SMILES for NP0328181 ({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid)

INCHI for NP0328181 ({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid)

Structure for NP0328181 ({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid)

3D Structure for NP0328181 ({6-[7-({3-[(4-aminobutyl)amino]propyl}amino)-4,11-dihydroxy-9a,11a-dimethyl-tetradecahydro-1h-cyclopenta[a]phenanthren-1-yl]-2-methylheptan-3-yl}oxysulfonic acid)