NP-MRD: Showing NP-Card for n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine (NP0323497)

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Record Information

Version

2.0

Created at

2022-09-12 02:57:38 UTC

Updated at

2022-09-12 02:57:38 UTC

NP-MRD ID

NP0323497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine

Description

N-methyl-N'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]Tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine 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. n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine is found in Streptomyces hygroscopicus. N-methyl-N'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]Tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121513212D          

 68 69  0  0  0  0            999 V2000
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 N   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
   -5.7158   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -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
   -0.7145   -4.5375    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 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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   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
    5.0013   -3.7125    0.0000 O   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
    5.7158   -2.4750    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
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3802   -4.0537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    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
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    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   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   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
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    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
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    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
  3  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
  9  8  1  4  0  0  0
  9 10  2  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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 58  1  4  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 19 62  1  0  0  0  0
 62 63  1  0  0  0  0
 46 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 43 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

161162  0  0  0  0  0  0  0  0999 V2000
   14.4771    0.9927    1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0848    0.0472    1.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0876   -0.1965    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5274   -1.4855    0.1086 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3756   -2.6475    0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5150    0.9056   -0.4676 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9939    0.7040   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3623    1.8814   -2.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1463    2.4072   -1.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3692    2.8718   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7791    2.3646    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7926    1.2522    0.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5170    1.7627    1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3999    0.7742    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9806    0.2087    0.1831 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5090    1.3234   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1760   -1.0115    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -1.2242    0.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6067   -2.7793    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -0.5936    0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3644   -0.8665   -1.1386 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.8301   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443   -0.2012   -2.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -1.4710   -1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204   -2.7281   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2536   -3.9044   -1.4584 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8967   -5.0123   -0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577   -4.4785   -2.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8259   -5.8412   -2.4195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2459   -4.1433   -1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747   -5.3649   -0.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8129   -6.3936   -1.7481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2009   -5.2041   -0.2966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5936   -6.5212    0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3670   -4.1048    0.7066 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1503   -3.6842    1.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -2.9470    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1800   -2.4435    1.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960   -2.6506    0.6375 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7792   -3.8873   -0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1835   -1.4921   -0.1076 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4048   -1.9438   -0.6561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5232   -0.3178    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9091    0.8283   -0.1558 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7513    0.2731   -1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7452    1.3311   -0.6875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9024    2.4721   -1.4283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2035    3.6717   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    3.6562   -1.0905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1669    2.5520   -0.4709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1146    4.8994   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    4.7479   -0.5204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1786    3.8666   -1.4893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    4.2455    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6619    4.5774    0.9690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2976    5.4979   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    3.3472    0.9323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6342    2.8775    2.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5843    3.6675    0.3387 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4171    4.0383    1.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    2.6342   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803    1.7021   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    0.7135    0.6981 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7849    1.3116    1.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3193    2.8628   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1750    2.8918   -0.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.5186    2.6248   -0.7617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6804    1.8985    0.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7793    1.3728    1.2246 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4961   -1.6035   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8192   -3.5433   -0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7452   -2.7558    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2418   -2.4336   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5050    1.8401   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8599    0.4042   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2854   -0.1639   -1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    2.7166   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0578    1.6121   -3.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7931    3.3592   -2.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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 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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 60 58  1  4  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 19 62  1  0  0  0  0
 62 63  1  0  0  0  0
 46 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 43 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323497

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H93N3O14/c1-30(15-13-11-9-10-12-14-22-54-50(52)53-8)23-34(5)48-33(4)17-20-41(58)35(6)43(60)26-38(56)24-37(55)25-39-27-45(62)49(65)51(66,68-39)29-46(63)32(3)16-19-40(57)36(7)44(61)28-42(59)31(2)18-21-47(64)67-48/h9-10,17-18,20-21,30-46,48-49,55-63,65-66H,11-16,19,22-29H2,1-8H3,(H3,52,53,54)

> <INCHI_KEY>
UORPDKPZDSEFSM-UHFFFAOYSA-N

> <FORMULA>
C51H93N3O14

> <MOLECULAR_WEIGHT>
972.312

> <EXACT_MASS>
971.665754687

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
109.83864143571043

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methyl-N'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
1.280988113701177

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.182354556992852

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.935523247132842

> <JCHEM_PKA_STRONGEST_BASIC>
12.40967689636735

> <JCHEM_POLAR_SURFACE_AREA>
305.96999999999997

> <JCHEM_REFRACTIVITY>
275.01540000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0     -12.003  -8.470   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0     -10.669  -9.240   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0     -10.669 -10.780   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -9.336  -8.470   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.043  -7.567   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      18.672 -16.940   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.337 -20.020   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      20.005 -17.710   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   62                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   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   67                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   64                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   19   63                                                  
CONECT   63   62                                                            
CONECT   64   46   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   43   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₉₃N₃O₁₄

Average Mass

972.3120 Da

Monoisotopic Mass

971.66575 Da

IUPAC Name

N-methyl-N'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine

Traditional Name

N-methyl-N'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C51H93N3O14/c1-30(15-13-11-9-10-12-14-22-54-50(52)53-8)23-34(5)48-33(4)17-20-41(58)35(6)43(60)26-38(56)24-37(55)25-39-27-45(62)49(65)51(66,68-39)29-46(63)32(3)16-19-40(57)36(7)44(61)28-42(59)31(2)18-21-47(64)67-48/h9-10,17-18,20-21,30-46,48-49,55-63,65-66H,11-16,19,22-29H2,1-8H3,(H3,52,53,54)

InChI Key

UORPDKPZDSEFSM-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
Streptomyces hygroscopicus	LOTUS Database	35616633

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
Monosaccharide
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Guanidine
Hemiacetal
Lactone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboximidamide
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Imine
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Alcohol
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	1.7	ALOGPS
logP	1.28	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	10.94	ChemAxon
pKa (Strongest Basic)	12.41	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	305.97 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	275.02 m³·mol⁻¹	ChemAxon
Polarizability	109.84 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

73092875

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine (NP0323497)

MOL for NP0323497 (n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine)

3D MOL for NP0323497 (n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine)

3D SDF for NP0323497 (n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine)

3D-SDF for NP0323497 (n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine)

PDB for NP0323497 (n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine)

3D PDB for NP0323497 (n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine)

SMILES for NP0323497 (n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine)

INCHI for NP0323497 (n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine)

Structure for NP0323497 (n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine)

3D Structure for NP0323497 (n-methyl-n'-(9-methyl-11-{3,5,7,9,19,21,23,27,29,30,31-undecahydroxy-8,12,18,22,26-pentamethyl-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-13-yl}dodec-4-en-1-yl)guanidine)