NP-MRD: Showing NP-Card for methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate (NP0321624)

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Record Information

Version

2.0

Created at

2022-09-11 23:55:52 UTC

Updated at

2022-09-11 23:55:52 UTC

NP-MRD ID

NP0321624

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate

Description

Rhodirubin E 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 Rhodirubin E.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122201552D          

 60 66  0  0  1  0            999 V2000
    6.8104   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9979    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    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
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -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
    5.0013   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   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
    6.4302   -6.1875    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
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    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
    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
    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
    0.7145   -1.2375    0.0000 O   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
    5.0013    1.2375    0.0000 C   0  0  1  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  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
 11 13  1  0  0  0  0
 10 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
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 16 33  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  8 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 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
 46 53  1  0  0  0  0
 53 54  1  0  0  0  0
 40 54  1  0  0  0  0
 54 55  2  0  0  0  0
 38 56  1  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  1  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END

     RDKit          3D

115121  0  0  0  0  0  0  0  0999 V2000
   -5.4388   -1.8381   -4.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -1.6670   -3.0034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2989   -2.7312   -1.9762 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1329   -3.9655   -2.5635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636   -2.5369   -1.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -1.1288   -0.4775 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3770   -1.2090    0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -0.7765    0.6927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1892   -1.9439    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1396   -1.6395    0.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9846   -2.2466   -0.9578 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8188   -3.6804   -0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -1.9496   -1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -0.1699    0.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7089    0.1407    0.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681    0.9728   -0.3498 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4248    0.4272   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541    1.6448   -1.5463 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2487    1.1766   -2.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8036    2.2990   -0.2789 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7648    1.4086    0.1864 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0618    1.9112    0.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8916    1.0923   -0.8677 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3158    0.9683   -0.3730 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0777    0.3590   -1.3703 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2529    0.0087    0.8124 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3811    0.0329    1.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    0.3666    1.5641 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2138    0.0646    3.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6507    1.7169    1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    2.4356    0.7535 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0479    1.6118    1.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    2.2191    0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6087    0.5779    1.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2447    0.4061    2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7517    0.3431    1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4119   -0.6333   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752   -1.3464   -0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7731   -0.7681   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8617    0.5257    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7392    1.2785    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.6990    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    1.3823    0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8648    2.6338    1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8544    3.3434    1.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712    3.2324    1.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2312    4.5306    1.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0693    5.2415    2.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4623    5.0777    2.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5823    4.3480    1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5351    3.0337    1.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6919    2.3713    1.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2996    2.4815    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1705    1.1279    0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1612    0.4077    0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4450   -2.7493   -1.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.6662   -3.4015   -1.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377   -3.8876   -2.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7302   -3.5601   -0.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9332   -4.2001   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4273   -1.5340   -3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4265   -2.8373   -4.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559   -1.1377   -4.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3694   -1.7755   -3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -0.6165   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   -4.7224   -2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000   -2.7534   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610   -3.2742   -0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158   -0.5516   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8709   -0.5055   -0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218   -2.8580    0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0695   -2.0703    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -2.1859    0.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0335   -3.9961    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5436   -4.2034   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2025   -3.9418   -1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8817   -0.9363   -2.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619   -2.6683   -2.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -2.1501   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    0.2654   -0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.1407   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -0.0557   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338   -0.1649   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6412    2.3750   -2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544    1.7840   -3.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3089    3.2299   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1497    2.9380   -0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9075    1.5870   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4653    0.0857   -0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7421    1.9187   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9722    0.7827   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1828   -1.0433    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7077    0.9161    1.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   -0.2946    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824    0.8319    3.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2813   -0.0887    3.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8214   -0.8904    3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    3.5077    1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
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 60115  1  0
M  END


  Mrv1652309122201552D          

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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 31 32  1  0  0  0  0
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 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  8 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
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 41 44  1  0  0  0  0
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 53 54  1  0  0  0  0
 40 54  1  0  0  0  0
 54 55  2  0  0  0  0
 38 56  1  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  1  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321624

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]1(O)C[C@H](OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H55NO17/c1-8-42(53)15-26(30-19(34(42)41(52)54-7)11-20-31(37(30)50)38(51)33-23(45)10-9-22(44)32(33)36(20)49)58-27-12-21(43(5)6)39(17(3)56-27)59-29-14-25(47)40(18(4)57-29)60-28-13-24(46)35(48)16(2)55-28/h9-11,16-18,21,24-29,34-35,39-40,44-48,50,53H,8,12-15H2,1-7H3/t16?,17?,18?,21?,24?,25?,26-,27?,28?,29?,34-,35?,39?,40?,42+/m0/s1

> <INCHI_KEY>
VJRAUFKOOPNFIQ-XAYJNONASA-N

> <FORMULA>
C42H55NO17

> <MOLECULAR_WEIGHT>
845.892

> <EXACT_MASS>
845.346999315

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
89.04964558146725

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,4S)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <JCHEM_LOGP>
3.2604306087259163

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.745174651275784

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.497860704450114

> <JCHEM_PKA_STRONGEST_BASIC>
8.192045397162111

> <JCHEM_POLAR_SURFACE_AREA>
260.66999999999996

> <JCHEM_REFRACTIVITY>
207.5380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2R,4S)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      12.713  -0.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.186   1.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.196   2.987   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      14.670  -2.310   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+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
HETATM   56  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   56                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22                                                       
CONECT   31   20   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   16                                                       
CONECT   34   14   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    8                                                       
CONECT   37    6   38   42                                                  
CONECT   38   37   39   56                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   54                                                  
CONECT   41   40   42   44                                                  
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   53                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46   54                                                  
CONECT   54   53   40   55                                                  
CONECT   55   54                                                            
CONECT   56   38    3   57                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₅NO₁₇

Average Mass

845.8920 Da

Monoisotopic Mass

845.34700 Da

IUPAC Name

methyl (1R,2R,4S)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@]1(O)C[C@H](OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC

InChI Identifier

InChI=1S/C42H55NO17/c1-8-42(53)15-26(30-19(34(42)41(52)54-7)11-20-31(37(30)50)38(51)33-23(45)10-9-22(44)32(33)36(20)49)58-27-12-21(43(5)6)39(17(3)56-27)59-29-14-25(47)40(18(4)57-29)60-28-13-24(46)35(48)16(2)55-28/h9-11,16-18,21,24-29,34-35,39-40,44-48,50,53H,8,12-15H2,1-7H3/t16?,17?,18?,21?,24?,25?,26-,27?,28?,29?,34-,35?,39?,40?,42+/m0/s1

InChI Key

VJRAUFKOOPNFIQ-XAYJNONASA-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

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
O-glycosyl compound
Disaccharide
Glycosyl compound
Tetralin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Amino saccharide
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Tertiary alcohol
Methyl ester
Vinylogous acid
Secondary alcohol
Amino acid or derivatives
Tertiary amine
Tertiary aliphatic amine
Ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Amine
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	3.26	ChemAxon
pKa (Strongest Acidic)	7.5	ChemAxon
pKa (Strongest Basic)	8.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	260.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	207.54 m³·mol⁻¹	ChemAxon
Polarizability	89.05 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

283051

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

319748

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate (NP0321624)

MOL for NP0321624 (methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D MOL for NP0321624 (methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D SDF for NP0321624 (methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D-SDF for NP0321624 (methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

PDB for NP0321624 (methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D PDB for NP0321624 (methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

SMILES for NP0321624 (methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

INCHI for NP0321624 (methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

Structure for NP0321624 (methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D Structure for NP0321624 (methyl (1r,2r,4s)-4-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)