NP-MRD: Showing NP-Card for 3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid (NP0265746)

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Record Information

Version

2.0

Created at

2022-09-08 09:50:26 UTC

Updated at

2022-09-08 09:50:26 UTC

NP-MRD ID

NP0265746

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid

Description

3-({15-[10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members. 3-({15-[10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]Heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201506452D          

 76 77  0  0  0  0            999 V2000
   17.8618   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   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
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    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
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  3  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
 10  9  1  4  0  0  0
 10 11  2  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
 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  2  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  4  0  0  0
 65 66  2  0  0  0  0
 66 67  1  4  0  0  0
 17 67  1  0  0  0  0
 67 68  1  0  0  0  0
 63 69  1  0  0  0  0
 53 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
M  END

     RDKit          3D

171172  0  0  0  0  0  0  0  0999 V2000
   13.3578   -0.1069    3.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2158    0.0288    2.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7155   -0.2206    0.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5236   -0.0994   -0.3106 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9289   -1.2371   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3536   -0.6083    0.7739 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4027    0.2182    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6912    0.1497   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7047    1.0366   -2.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028    0.6415   -1.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4891    1.4960   -1.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0392    1.2407   -1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925   -0.1148   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225   -0.3030   -1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7434   -0.1853    0.2593 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4880   -1.2563    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -0.1830    0.5540 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0131   -0.1166    1.9358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.8440    2.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622   -0.2687    3.2201 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936   -2.2181    3.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -3.2157    2.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -3.6726    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -3.8335    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -3.5155    1.1997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4394   -2.5323    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -4.7692    1.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3630   -5.5872    2.2610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0404   -4.3093    1.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0142   -5.4529    1.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9458   -5.1202    2.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -5.8284    0.0471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9836   -7.1244   -0.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1230   -6.1416    0.1669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5486   -6.7462   -1.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0191   -5.0344    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738   -3.6841    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8363   -2.9549   -0.6193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4451   -3.7547   -1.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8456   -2.4834    0.3907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9296   -3.5011    1.3664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4563   -1.2326    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8612    0.0301    0.4251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1515    0.9739    1.4358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8491    0.6133   -0.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0571    1.9643   -0.4761 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5503    2.6892    0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5687    3.7680    0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2978    4.9790    0.2275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4671    5.6240   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651    5.1270   -2.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2548    6.8882   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6406    6.6196   -1.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4609    5.9517   -0.7443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    7.0779   -2.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4931    3.8845    1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3295    2.9878    1.1456 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6448    1.6341    1.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514    3.1760   -0.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    4.5651   -0.2716 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4967    5.2202   -1.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    4.5231   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    3.9475   -1.5634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6972    4.6139   -2.6023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4231    4.1992   -1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    5.4385   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    3.4358   -2.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339    1.9996   -2.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3073    1.0468   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    1.1279    0.0051 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6045    2.2275    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5012    2.3429   -0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004201506452D          

 76 77  0  0  0  0            999 V2000
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    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    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
  3  4  2  0  0  0  0
  4  5  1  4  0  0  0
  3  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
 10  9  1  4  0  0  0
 10 11  2  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
 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  2  0  0  0  0
 21 19  1  4  0  0  0
 21 22  2  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 43 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  4  0  0  0
 65 66  2  0  0  0  0
 66 67  1  4  0  0  0
 17 67  1  0  0  0  0
 67 68  1  0  0  0  0
 63 69  1  0  0  0  0
 53 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0265746

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC(NCCCC=CCCCC(C)C1OC(=O)C=CC=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)C(C)=CC=CC1C)OC(=O)CC(O)=O)=NC

> <INCHI_IDENTIFIER>
InChI=1S/C56H95N3O17/c1-34-18-14-15-22-51(70)75-53(37(4)19-13-11-9-10-12-16-25-59-55(57-7)58-8)38(5)21-17-20-35(2)45(63)28-41(61)26-40(60)27-42(74-52(71)32-50(68)69)29-43-30-48(66)54(72)56(73,76-43)33-49(67)36(3)23-24-44(62)39(6)47(65)31-46(34)64/h9-10,14-15,17-18,20-22,34,36-49,53-54,60-67,72-73H,11-13,16,19,23-33H2,1-8H3,(H,68,69)(H2,57,58,59)

> <INCHI_KEY>
QZHGHZHNPQLENX-UHFFFAOYSA-N

> <FORMULA>
C56H95N3O17

> <MOLECULAR_WEIGHT>
1082.38

> <EXACT_MASS>
1081.666148611

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
119.77893021131285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-({15-[10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
0.9995022274807339

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.926639419965193

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2093433240704194

> <JCHEM_PKA_STRONGEST_BASIC>
12.214582490851658

> <JCHEM_POLAR_SURFACE_AREA>
337.84999999999997

> <JCHEM_REFRACTIVITY>
291.74499999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({15-[10-(N',N''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      33.342  25.410   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      32.008  24.640   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      32.008  23.100   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      33.342  22.330   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      33.342  20.790   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      30.675  22.330   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      29.341  23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.007  22.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.674  23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340  22.330   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.006  23.100   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.673  22.330   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.673  20.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.339  18.480   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005  17.710   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.672  18.480   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.338  16.170   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.004  18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670  16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  13.860   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      13.337   9.240   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      14.670  11.550   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      21.339  15.400   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      13.337   3.080   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      14.670   5.390   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      17.338   5.390   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      18.672   3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    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                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   67                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45   50                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43   51                                                  
CONECT   51   50                                                            
CONECT   52   46   53                                                       
CONECT   53   52   54   70                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   69                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   17   68                                                  
CONECT   68   67                                                            
CONECT   69   63                                                            
CONECT   70   53   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  154    0
END

View in JSmol

Synonyms

Value	Source
3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoate	Generator

Chemical Formula

C₅₆H₉₅N₃O₁₇

Average Mass

1082.3800 Da

Monoisotopic Mass

1081.66615 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CNC(NCCCC=CCCCC(C)C1OC(=O)C=CC=CC(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(O)C2O)CC(CC(O)CC(O)CC(O)C(C)=CC=CC1C)OC(=O)CC(O)=O)=NC

InChI Identifier

InChI=1S/C56H95N3O17/c1-34-18-14-15-22-51(70)75-53(37(4)19-13-11-9-10-12-16-25-59-55(57-7)58-8)38(5)21-17-20-35(2)45(63)28-41(61)26-40(60)27-42(74-52(71)32-50(68)69)29-43-30-48(66)54(72)56(73,76-43)33-49(67)36(3)23-24-44(62)39(6)47(65)31-46(34)64/h9-10,14-15,17-18,20-22,34,36-49,53-54,60-67,72-73H,11-13,16,19,23-33H2,1-8H3,(H,68,69)(H2,57,58,59)

InChI Key

QZHGHZHNPQLENX-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolides and analogues. These are organic compounds containing a lactone ring of at least twelve members.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Not Available

Direct Parent

Macrolides and analogues

Alternative Parents

Substituents

Macrolide
Tricarboxylic acid or derivatives
Monosaccharide
Oxane
1,3-dicarbonyl compound
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Guanidine
Hemiacetal
Lactone
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Polyol
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Imine
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.76	ALOGPS
logP	1	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	12.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	337.85 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	291.74 m³·mol⁻¹	ChemAxon
Polarizability	119.78 Å³	ChemAxon
Number of Rings	2	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid (NP0265746)

MOL for NP0265746 (3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid)

3D MOL for NP0265746 (3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid)

3D SDF for NP0265746 (3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid)

3D-SDF for NP0265746 (3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid)

PDB for NP0265746 (3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid)

3D PDB for NP0265746 (3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid)

SMILES for NP0265746 (3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid)

INCHI for NP0265746 (3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid)

Structure for NP0265746 (3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid)

3D Structure for NP0265746 (3-({15-[10-(n',n''-dimethylcarbamimidamido)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl}oxy)-3-oxopropanoic acid)