NP-MRD: Showing NP-Card for methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate (NP0308469)

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Record Information

Version

2.0

Created at

2022-09-11 02:15:46 UTC

Updated at

2022-09-11 02:15:46 UTC

NP-MRD ID

NP0308469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate

Description

Epelmycin A belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate is found in Streptomyces purpurascens and Streptomyces violaceus. Epelmycin A is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521352D          

 58 64  0  0  0  0            999 V2000
    1.0488   -2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   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
    7.1447   -4.1250    0.0000 C   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
    5.7158   -4.1250    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
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    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
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    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   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    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
  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
  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 18 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 13 28  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  8 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 41 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 38 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 35 53  1  0  0  0  0
 53 54  1  0  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
M  END

     RDKit          3D

111117  0  0  0  0  0  0  0  0999 V2000
   -4.3655   -2.2242    3.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -1.0253    4.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6846    0.2858    3.6611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7728    1.2053    4.7563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776    0.7968    2.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4085    0.2125    1.5104 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3444    0.6397    0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2560   -0.2014    0.7864 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7249   -0.7370   -0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047   -1.2604   -0.3428 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1875   -1.9366   -1.4856 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -3.1553   -1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3674   -1.1569   -2.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -0.1640    0.2040 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5380    0.1461   -0.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -0.0187   -0.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5831    1.2679   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.0725   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6084   -0.0240   -0.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7709   -0.2880   -1.2502 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9063    0.0837   -0.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7252    1.0409   -1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7940    1.6328   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4051    0.5019    0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5900    0.6044    0.5601 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521   -0.7098    0.6682 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6157   -1.8593    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6843   -1.0493   -0.2878 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737   -1.2711   -0.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4767   -2.4632   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -1.0816   -0.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    1.0010    0.6781 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    2.0162    1.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723    0.5089    1.4814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608    0.2663    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    0.2098   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.1758   -1.3039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8825    0.1898   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0594    0.2265   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0716    0.2838    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2951    0.3121    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8615    0.3068    1.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9513    0.4659    2.8906 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4824    1.8723    3.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4509    2.0538    3.9583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8731    2.9708    2.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790    4.2842    2.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3538    0.2050   -1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4249    0.2383   -0.6943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4015    0.1454   -2.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6102    0.1248   -3.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6644    0.0682   -4.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4770    0.0317   -5.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2592    0.0518   -4.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0811    0.0155   -5.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2200    0.1089   -3.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9350    0.1302   -2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987    0.0960   -3.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582   -2.1990    2.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -2.6029    3.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728   -3.0636    4.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1836   -1.1972    5.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4692   -0.9474    4.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552    0.8543    5.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    1.8930    2.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5996    0.4737    3.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -0.8895    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245   -1.0837    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -0.0405   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3459   -1.6165   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -2.0402    0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -3.8804   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4190   -3.0007   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -3.6538   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3250   -1.4461   -3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -0.0904   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -1.5216   -3.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -0.5144    1.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968   -0.3525    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9316    2.0579   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717    1.5308    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4631    1.9670   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    0.7623   -2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7752    0.4017    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5796    0.5677    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0751    1.8377   -1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2257    0.4345   -2.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5965    2.1300   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2983    2.3584    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1777   -0.5585    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9076   -2.0551    1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5685   -1.6669    0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1245   -2.7857    0.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6265   -1.4680    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278   -3.0577   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935   -2.0860   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -3.1945   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    1.4721   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
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 55111  1  0
M  END


  Mrv1533004231521352D          

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M  END
> <DATABASE_ID>
NP0308469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(O)CC(OC2CC(C(OC3CCC(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2C1C(=O)OC)C(=O)C1=CC=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H53NO15/c1-8-42(51)17-26(31-32(35(42)41(50)52-7)39(49)33-34(38(31)48)37(47)30-21(36(33)46)10-9-11-24(30)45)57-29-16-22(43(5)6)40(20(4)55-29)58-28-15-13-25(19(3)54-28)56-27-14-12-23(44)18(2)53-27/h9-11,18-20,22,25-29,35,40,45,48-49,51H,8,12-17H2,1-7H3

> <INCHI_KEY>
GSCMQULDSZTLKO-UHFFFAOYSA-N

> <FORMULA>
C42H53NO15

> <MOLECULAR_WEIGHT>
811.878

> <EXACT_MASS>
811.341520011

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
86.56270973414331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
5.152086266967501

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.65312466261044

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.163989493337205

> <JCHEM_PKA_STRONGEST_BASIC>
7.647061528386611

> <JCHEM_POLAR_SURFACE_AREA>
217.04999999999998

> <JCHEM_REFRACTIVITY>
205.05280000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       1.958  -5.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.484  -6.663   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.474  -8.377   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   54                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12   29                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18                                                       
CONECT   26   16   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   13                                                       
CONECT   29   11   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29    8                                                       
CONECT   32   10   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    6   36   53                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   50                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   41   48                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   38   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   35   54                                                  
CONECT   54   53    3   55                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	Generator

Chemical Formula

C₄₂H₅₃NO₁₅

Average Mass

811.8780 Da

Monoisotopic Mass

811.34152 Da

IUPAC Name

methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1(O)CC(OC2CC(C(OC3CCC(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2C1C(=O)OC)C(=O)C1=CC=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C42H53NO15/c1-8-42(51)17-26(31-32(35(42)41(50)52-7)39(49)33-34(38(31)48)37(47)30-21(36(33)46)10-9-11-24(30)45)57-29-16-22(43(5)6)40(20(4)55-29)58-28-15-13-25(19(3)54-28)56-27-14-12-23(44)18(2)53-27/h9-11,18-20,22,25-29,35,40,45,48-49,51H,8,12-17H2,1-7H3

InChI Key

GSCMQULDSZTLKO-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 purpurascens	LOTUS Database	35616633
Streptomyces violaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracyclinone-skeleton
Anthracycline
Aminoglycoside core
Tetracenequinone
Anthracene carboxylic acid
Anthracene carboxylic acid or derivatives
1,4-anthraquinone
9,10-anthraquinone
Anthracene
1-naphthalenecarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tetralin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Amino saccharide
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monosaccharide
Oxane
Tertiary alcohol
Methyl ester
Vinylogous acid
Tertiary aliphatic amine
Tertiary amine
Cyclic ketone
Amino acid or derivatives
Ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Amine
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.97	ALOGPS
logP	5.15	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	8.16	ChemAxon
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	217.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	205.05 m³·mol⁻¹	ChemAxon
Polarizability	86.56 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

176067

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate (NP0308469)

MOL for NP0308469 (methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D MOL for NP0308469 (methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D SDF for NP0308469 (methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D-SDF for NP0308469 (methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

PDB for NP0308469 (methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D PDB for NP0308469 (methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

SMILES for NP0308469 (methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

INCHI for NP0308469 (methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

Structure for NP0308469 (methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D Structure for NP0308469 (methyl 4-{[4-(dimethylamino)-6-methyl-5-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)oxan-2-yl]oxy}-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)