NP-MRD: Showing NP-Card for (1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid (NP0312207)

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Record Information

Version

2.0

Created at

2022-09-11 08:47:36 UTC

Updated at

2022-09-11 08:47:36 UTC

NP-MRD ID

NP0312207

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid

Description

NK-374186A belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Based on a literature review very few articles have been published on NK-374186A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210472D          

 50 50  0  0  1  0            999 V2000
   -4.2220    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    6.7901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5752    6.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    7.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    7.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    7.8455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7356    8.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    8.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    8.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    9.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    8.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    9.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    8.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   10.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2288   10.3794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5766    9.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   11.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   11.5092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   11.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   12.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   10.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   10.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   10.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   10.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    9.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1719    9.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    9.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623   10.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    9.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582    8.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    7.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9787    8.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536    6.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6172    6.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    6.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3304    5.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  4  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  4  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END

     RDKit          3D

111111  0  0  0  0  0  0  0  0999 V2000
   12.0587    2.1272    0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0966    0.9771    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8719    1.4621    1.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776    0.3602    1.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -0.2505    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3978   -1.3349    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8197   -2.0315   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0697   -1.1479   -1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8924   -0.4452   -0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8595   -1.3795   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6622   -0.6873    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976    0.1397   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    0.8798   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.0234    0.3167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4240    0.6636    0.7626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182    1.9188    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    2.5255    2.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    2.7309   -0.1442 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5800    4.1858    0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3319    4.7079    0.7765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287    6.0257    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    6.6955    1.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052    6.6969    1.1724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    2.0965   -0.6336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3138    1.5164   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    1.0540   -2.6183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7050    1.1108   -0.7911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9842    1.5999    0.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4775    0.6452    1.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6168    2.9016    0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9034    3.9256    1.1487 S   0  0  0  0  0  6  0  0  0  0  0  0
   -6.5298    4.8435    2.2828 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1786    4.8185   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2858    3.0847    1.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647   -0.1617   -1.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3218   -1.2926   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6216   -1.7154   -1.6657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3107   -2.4225   -1.2305 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9534   -3.7451   -1.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0773   -4.1130   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907   -4.8483   -1.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6961   -2.4210    0.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5888   -2.6283    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908   -2.5100    1.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811   -3.0114   -0.2435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2047   -4.5207   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -2.3184    0.2465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2988   -1.8649    1.5767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7072   -1.1335   -0.5743 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6769   -0.7364   -1.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7268    2.9892    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0591    2.4287   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0875    1.8186    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841    0.1698    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7788    0.5978   -0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4019    2.2964    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1874    1.8233    2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0048    0.8108    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2758   -0.4295    2.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723    0.5525   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2225   -0.7152   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9770   -2.0926    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136   -2.9038   -0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6985   -2.4316   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7873   -1.7603   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2778    0.2662   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.2080   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -2.0361   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3763   -2.0352    0.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060   -1.4575    0.7983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0567    0.0157    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -0.3692   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    0.9709   -0.9286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1152    1.5577    0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    1.5408   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458   -0.4984    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859    2.8246   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0221    4.7935   -0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028    7.4459    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414    5.9540    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4200    7.2398    2.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3451    0.0817   -2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3425    1.8134   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4266   -3.5219   -2.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0058   -5.1622   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0628   -4.0405   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1001   -3.3927    0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585   -5.5172   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4443   -5.5399   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0512   -4.4631   -2.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -1.6494    2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -2.8913   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -4.6813    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0726   -4.9594    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -5.0492   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -3.0861    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5897   -2.1535    2.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -1.4425   -1.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    0.3781   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7313   -0.8771   -1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -1.1887   -2.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 18 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 35  1  0
 35 36  2  0
 36 37  1  0
 36 38  1  0
 38 42  1  0
 42 43  2  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 38 39  1  0
 39 40  1  0
 39 41  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 34  1  0
 31 32  2  0
 31 33  2  0
 49 14  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  1
 18 79  1  6
 19 80  1  0
 19 81  1  0
 22 82  1  0
 22 83  1  0
 22 84  1  0
 26 85  1  0
 27 86  1  6
 37 92  1  0
 38 93  1  6
 44101  1  0
 45102  1  6
 46103  1  0
 46104  1  0
 46105  1  0
 47106  1  1
 48107  1  0
 49108  1  6
 50109  1  0
 50110  1  0
 50111  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 41 99  1  0
 41100  1  0
 28 87  1  6
 29 88  1  0
 29 89  1  0
 29 90  1  0
 34 91  1  0
M  END


  Mrv1652309112210472D          

 50 50  0  0  1  0            999 V2000
   -4.2220    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    6.7901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5752    6.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    7.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    7.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    7.8455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7356    8.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    8.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    8.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    9.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    8.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    9.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    8.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   10.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2288   10.3794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5766    9.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   11.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539   11.5092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   11.8215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   12.2728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   10.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   10.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   10.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   10.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    9.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1719    9.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    9.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623   10.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    9.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582    8.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    7.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9787    8.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536    6.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6172    6.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    6.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3304    5.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  4  0  0  0
 36 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  4  0  0  0
 43 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 14 49  1  0  0  0  0
 49 50  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0312207

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](C)[C@H](O)[C@H]1C)C(C)C)[C@@H](C)OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(39)23(5)31(40)36-28(21(2)3)32(41)37-29(24(6)49-50(44,45)46)33(42)35-26(34(43)48-27)20-47-25(7)38/h21-24,26-30,39H,8-20H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)(H,44,45,46)/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1

> <INCHI_KEY>
VUMYBJFFBNXPOV-RFYOCORYSA-N

> <FORMULA>
C34H61N3O12S

> <MOLECULAR_WEIGHT>
735.93

> <EXACT_MASS>
735.39759559

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
79.28839701789386

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-[(3S,6S,9S)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-12,14-dimethyl-2-oxo-9-(propan-2-yl)-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxy]sulfonic acid

> <JCHEM_LOGP>
4.68094158112966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.942579349576964

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.26713687400519

> <JCHEM_PKA_STRONGEST_BASIC>
7.4981126741174915

> <JCHEM_POLAR_SURFACE_AREA>
234.19999999999993

> <JCHEM_REFRACTIVITY>
184.0281000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(3S,6S,9S)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.881  11.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.547  10.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.214  11.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.880  10.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.546  11.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.213  10.365   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.121  11.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.455  10.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.788  11.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.122  10.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.456  11.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.789  10.365   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.123  11.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.123  12.675   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.674  12.154   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.731  13.372   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.192  13.325   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.597  14.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.106  15.030   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.695  16.514   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.204  16.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.124  15.801   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.792  18.383   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       6.443  16.323   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.660  17.266   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.086  16.683   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.453  18.792   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.027  19.375   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.810  18.432   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.819  20.901   0.000  0.00  0.00           O+0
HETATM   31  S   UNK     0       4.394  21.484   0.000  0.00  0.00           S+0
HETATM   32  O   UNK     0       2.969  22.067   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.977  22.909   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.811  20.058   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       8.670  19.735   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      10.095  19.152   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.313  20.095   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.303  17.626   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.521  18.569   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.946  17.986   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.250  19.925   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      11.729  17.043   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      11.937  15.517   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.362  14.934   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.719  14.574   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.294  15.157   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.927  13.048   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.352  12.465   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       9.709  12.105   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.950  10.584   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   49                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   35                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   27   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   14   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₆₁N₃O₁₂S

Average Mass

735.9300 Da

Monoisotopic Mass

735.39760 Da

IUPAC Name

[(1R)-1-[(3S,6S,9S)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-12,14-dimethyl-2-oxo-9-(propan-2-yl)-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxy]sulfonic acid

Traditional Name

(1R)-1-[(3S,6S,9S)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](C)[C@H](O)[C@H]1C)C(C)C)[C@@H](C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C34H61N3O12S/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(39)23(5)31(40)36-28(21(2)3)32(41)37-29(24(6)49-50(44,45)46)33(42)35-26(34(43)48-27)20-47-25(7)38/h21-24,26-30,39H,8-20H2,1-7H3,(H,35,42)(H,36,40)(H,37,41)(H,44,45,46)/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1

InChI Key

VUMYBJFFBNXPOV-RFYOCORYSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Sulfuric acid ester
Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Organic sulfuric acid or derivatives
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.68	ChemAxon
pKa (Strongest Acidic)	-2.3	ChemAxon
pKa (Strongest Basic)	7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	234.2 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	184.03 m³·mol⁻¹	ChemAxon
Polarizability	79.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

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

101672740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid (NP0312207)

MOL for NP0312207 ((1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid)

3D MOL for NP0312207 ((1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid)

3D SDF for NP0312207 ((1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid)

3D-SDF for NP0312207 ((1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid)

PDB for NP0312207 ((1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid)

3D PDB for NP0312207 ((1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid)

SMILES for NP0312207 ((1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid)

INCHI for NP0312207 ((1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid)

Structure for NP0312207 ((1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid)

3D Structure for NP0312207 ((1r)-1-[(3s,6s,9s,12r,13r,14r,15r)-3-[(acetyloxy)methyl]-5,8,11,13-tetrahydroxy-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-6-yl]ethoxysulfonic acid)