NP-MRD: Showing NP-Card for methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate (NP0291922)

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Record Information

Version

2.0

Created at

2022-09-09 23:12:20 UTC

Updated at

2022-09-09 23:12:20 UTC

NP-MRD ID

NP0291922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate 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. Based on a literature review very few articles have been published on methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201122D          

 55 61  0  0  0  0            999 V2000
    6.8104    0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.1433    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
    5.9979   -0.7752    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   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    3.3000    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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   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
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    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 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
    5.7158   -1.6500    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    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 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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  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  1  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
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 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
 47 53  1  0  0  0  0
 53 54  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
   -6.0607    4.2940    1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1440    4.5257    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375    3.2892    0.0124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7615    3.7842   -0.9978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8407    2.5196    1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3215    1.2137    0.4372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4070    0.6373    1.2602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369    0.6115    0.7054 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2845    1.5741    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    1.6993    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    0.3348    0.8233 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9228    0.2244    0.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944   -0.1959    1.1830 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8689    0.9519    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2269    0.3314    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6311   -0.3655    0.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8716   -0.9500    0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158   -0.4032   -0.4110 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3790   -1.3521   -1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3809   -2.3228   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6999   -1.9494    0.5444 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8054   -2.4978    1.4331 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574   -0.4627    0.7122 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1090   -0.0034   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    0.2586    0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5513   -1.3064   -0.0445 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2179   -1.1487   -1.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485   -1.3619    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -0.6475    0.1479 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7043   -0.3677   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -0.6182    0.5967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    0.4229    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5122   -0.9641    0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4189   -1.5031    0.8935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6037   -1.7202   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -1.0843   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6818    0.2845   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7182    0.9492   -1.5409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5613    1.0214   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6717    2.4956   -0.7365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0038    3.0358   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8791    2.5047    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3830    4.2894   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6460    4.8732   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8459   -1.8934   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8435   -1.3672   -1.7168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8579   -3.3394   -0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9650   -4.0883   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9385   -5.4350   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8637   -6.0442   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7819   -5.3052   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901   -5.8651    0.4749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7828   -3.9266   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6228   -3.1667    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6468   -3.7259    0.6459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0671    4.7305    1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1229    3.2260    2.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6580    4.8090    2.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213    5.2875   -0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    5.0148    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    3.9644   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    3.1840    1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977    2.2693    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    1.4745   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657    1.0754   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392    2.5638    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    1.1311    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6774    2.3536    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    2.1747   -0.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7455    0.0207    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4884   -0.3864    2.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    1.6276    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680    1.5911    2.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    1.1436    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685   -0.4174    2.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    0.4501   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2756    0.4087   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7929   -0.7487   -2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5377   -1.9397   -1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2976   -2.2944   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0204   -3.3658   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7059   -2.4024    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7989   -1.9877    2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0525   -0.2788    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3835   -0.7104   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9924    0.0486    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9322    1.0127   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107   -2.3433    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1022   -0.7166   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -0.5090   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -2.1373   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -1.6982    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0384    0.6798   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545   -1.0014   -1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -0.4954   -1.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1211   -2.3527    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5429    0.6375   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745    2.6106   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5548    5.7989   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3268    4.1591   -0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0660    5.1684   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7913   -3.5711   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8056   -6.0345   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8891   -7.1288   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5848   -6.8402    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
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 20 21  1  0
 21 22  1  0
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 23 24  1  0
 23 25  1  0
 16 26  1  0
 26 27  1  0
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 11 29  1  0
 29 30  1  0
 29 31  1  0
  6 32  1  0
 32 33  2  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 36 45  1  0
 45 46  2  0
 45 47  1  0
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 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 54 55  2  0
 40  3  1  0
 53 47  1  0
 31  8  1  0
 39 32  1  0
 28 13  1  0
 54 35  1  0
 25 18  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  6
  8 65  1  6
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  1
 13 71  1  1
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  6
 18 77  1  6
 19 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  1
 22 83  1  0
 23 84  1  1
 24 85  1  0
 24 86  1  0
 24 87  1  0
 26 88  1  6
 27 89  1  0
 27 90  1  0
 27 91  1  0
 29 92  1  6
 30 93  1  0
 30 94  1  0
 30 95  1  0
 34 96  1  0
 38 97  1  0
 40 98  1  6
 44 99  1  0
 44100  1  0
 44101  1  0
 48102  1  0
 49103  1  0
 50104  1  0
 52105  1  0
M  END


  Mrv1652309102201122D          

 55 61  0  0  0  0            999 V2000
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    6.5282    0.1433    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
    5.9979   -0.7752    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   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    3.3000    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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 O   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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 O   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
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -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
    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 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
    5.7158   -1.6500    0.0000 O   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    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 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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  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  1  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
  6 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 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
 47 53  1  0  0  0  0
 53 54  1  0  0  0  0
 35 54  1  0  0  0  0
 54 55  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0291922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(O)CC(OC2CCC(OC3CCC(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(O)C3=C(C(O)=C2C1C(=O)OC)C(=O)C1=CC=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O15/c1-6-40(48)16-25(30-31(34(40)39(47)49-5)38(46)32-33(37(30)45)36(44)29-20(35(32)43)8-7-9-22(29)42)55-28-15-12-24(19(4)52-28)54-27-14-11-23(18(3)51-27)53-26-13-10-21(41)17(2)50-26/h7-9,17-19,21,23-28,34,41-42,45-46,48H,6,10-16H2,1-5H3

> <INCHI_KEY>
VDCIZHNJZDCCAB-UHFFFAOYSA-N

> <FORMULA>
C40H50O15

> <MOLECULAR_WEIGHT>
770.825

> <EXACT_MASS>
770.31497091

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
81.93726556555958

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
5.703681255333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.399386318890173

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.747418744883918

> <JCHEM_PKA_STRONGEST_BASIC>
-3.150846782070988

> <JCHEM_POLAR_SURFACE_AREA>
216.96999999999997

> <JCHEM_REFRACTIVITY>
193.42950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      12.713   1.715   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.186   0.267   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.196  -1.447   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.670   6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   40                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   32                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
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    6   33   39                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   54                                                  
CONECT   36   35   37   45                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   32   40                                                  
CONECT   40   39    3   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   36   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   47   54                                                  
CONECT   54   53   35   55                                                  
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₄₀H₅₀O₁₅

Average Mass

770.8250 Da

Monoisotopic Mass

770.31497 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC1(O)CC(OC2CCC(OC3CCC(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)C2=C(O)C3=C(C(O)=C2C1C(=O)OC)C(=O)C1=CC=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C40H50O15/c1-6-40(48)16-25(30-31(34(40)39(47)49-5)38(46)32-33(37(30)45)36(44)29-20(35(32)43)8-7-9-22(29)42)55-28-15-12-24(19(4)52-28)54-27-14-11-23(18(3)51-27)53-26-13-10-21(41)17(2)50-26/h7-9,17-19,21,23-28,34,41-42,45-46,48H,6,10-16H2,1-5H3

InChI Key

VDCIZHNJZDCCAB-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 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

Anthracycline
Anthracyclinone-skeleton
Tetracenequinone
Anthracene carboxylic acid
Anthracene carboxylic acid or derivatives
9,10-anthraquinone
1,4-anthraquinone
Anthracene
1-naphthalenecarboxylic acid or derivatives
Tetralin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Tertiary alcohol
Methyl ester
Vinylogous acid
Secondary alcohol
Ketone
Carboxylic acid ester
Acetal
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
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	5.7	ChemAxon
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	216.97 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	193.43 m³·mol⁻¹	ChemAxon
Polarizability	81.94 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

163053330

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate (NP0291922)

MOL for NP0291922 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D MOL for NP0291922 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D SDF for NP0291922 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D-SDF for NP0291922 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

PDB for NP0291922 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D PDB for NP0291922 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

SMILES for NP0291922 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

INCHI for NP0291922 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

Structure for NP0291922 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D Structure for NP0291922 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)