NP-MRD: Showing NP-Card for methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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 (NP0306790)

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Record Information

Version

2.0

Created at

2022-09-10 23:29:48 UTC

Updated at

2022-09-10 23:29:49 UTC

NP-MRD ID

NP0306790

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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-({4-hydroxy-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-({4-hydroxy-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


  Mrv1652309112201292D          

 56 62  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
   10.7171    3.7125    0.0000 O   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
 15 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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  8 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 36 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END

     RDKit          3D

106112  0  0  0  0  0  0  0  0999 V2000
   -4.5402    4.9307   -1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3556    4.1942    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    2.7121    0.1060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2131    2.1248    1.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    2.2433   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    0.7188   -0.5510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4984    0.5931    0.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    0.3908    0.6965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4164    1.5755    1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9715    1.5174    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5519    0.2020    1.3040 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8688    0.0477    0.9509 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8106    0.1511    1.9555 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7227   -1.0230    2.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1143   -0.6282    2.4199 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9184   -1.7665    2.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7015    0.3682    1.4252 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4526   -0.3139    0.5566 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942   -0.0386    0.4780 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9912    0.6018   -0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5183   -0.4356   -1.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2729   -1.7290   -1.7237 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4572   -2.8567   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1240   -1.7237   -0.4833 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5020   -1.2112   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6534   -1.0710    0.5913 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730    1.1913    0.8254 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0233    2.5956    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5654    1.3005    1.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573   -0.9604    1.0684 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7610   -1.5602   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6607   -0.7133    1.3558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3728    0.0684   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -1.3246   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -2.0702   -0.6763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5865   -2.0198   -0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7802   -1.3609   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7922    0.0099   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9823    0.6688   -0.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5944    0.7179   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590    2.1866   -0.5673 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8657    2.8553   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0738    3.3295    1.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9280    3.0344   -1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1223    3.6935   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0005   -2.1546   -0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1301   -1.6252   -0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0053   -3.6355   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1496   -4.3786   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1367   -5.7672   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9150   -6.3644   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7271   -5.6371   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5096   -6.2710   -0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7848   -4.2592   -0.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5404   -3.4914   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4306   -4.0732   -0.7075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734    5.0985   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    5.9645   -0.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2113    4.4614   -1.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1140    4.5793    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    4.4821    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    2.6391    1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540    2.3006   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    2.8104   -0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600    0.4191   -1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8202    0.4139   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675    1.3863    2.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    2.4776    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    2.3344    1.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    1.4727   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    0.3743    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3517    0.3033    2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -1.6990    2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7806   -1.5592    1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -0.1843    3.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -2.5336    2.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3227    1.0811    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771    0.7623    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0486    0.8594   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3091    1.4824   -0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5439   -0.0358   -2.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4532   -0.6406   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9655   -1.8286   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2679   -3.2233   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2430   -2.8092   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2086   -2.0598   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8789   -0.4630   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5550   -0.7933   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1478    0.6642   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9818    2.8764    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2992    3.3855    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1208    2.7721   -0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989   -1.7740    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879   -0.8601   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934   -2.2009   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0541   -2.3065   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.6984   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9109    0.4719   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4563    2.4546   -1.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8391    3.5734   -1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9545    4.7694   -0.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5104    3.1315    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1139   -3.8926   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0330   -6.3598   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8094   -7.4326   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4539   -7.2688   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  1
  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
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 17 27  1  0
 27 28  1  0
 27 29  1  0
 11 30  1  0
 30 31  1  0
 30 32  1  0
  6 33  1  0
 33 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 38 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 37 46  1  0
 46 47  2  0
 46 48  1  0
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 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 54 55  1  0
 55 56  2  0
 41  3  1  0
 54 48  1  0
 32  8  1  0
 40 33  1  0
 29 13  1  0
 55 36  1  0
 26 19  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  6
  8 66  1  6
  9 67  1  0
  9 68  1  0
 10 69  1  0
 10 70  1  0
 11 71  1  1
 13 72  1  1
 14 73  1  0
 14 74  1  0
 15 75  1  1
 16 76  1  0
 17 77  1  1
 19 78  1  1
 20 79  1  0
 20 80  1  0
 21 81  1  0
 21 82  1  0
 22 83  1  6
 23 84  1  0
 24 85  1  1
 25 86  1  0
 25 87  1  0
 25 88  1  0
 27 89  1  6
 28 90  1  0
 28 91  1  0
 28 92  1  0
 30 93  1  1
 31 94  1  0
 31 95  1  0
 31 96  1  0
 35 97  1  0
 39 98  1  0
 41 99  1  6
 45100  1  0
 45101  1  0
 45102  1  0
 49103  1  0
 50104  1  0
 51105  1  0
 53106  1  0
M  END


  Mrv1652309112201292D          

 56 62  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
   10.7171    3.7125    0.0000 O   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
 15 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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  8 32  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 36 55  1  0  0  0  0
 55 56  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0306790

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(O)CC(OC2CCC(OC3CC(O)C(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/C40H50O16/c1-6-40(49)15-24(29-30(33(40)39(48)50-5)37(47)31-32(36(29)46)35(45)28-19(34(31)44)8-7-9-21(28)42)55-25-13-11-23(17(3)52-25)54-27-14-22(43)38(18(4)53-27)56-26-12-10-20(41)16(2)51-26/h7-9,16-18,20,22-27,33,38,41-43,46-47,49H,6,10-15H2,1-5H3

> <INCHI_KEY>
WVOQDSHZOGQTQR-UHFFFAOYSA-N

> <FORMULA>
C40H50O16

> <MOLECULAR_WEIGHT>
786.824

> <EXACT_MASS>
786.30988553

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
82.71425515947632

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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>
4.9950284903333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.39938536262203

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.747418470654563

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508468028180143

> <JCHEM_POLAR_SURFACE_AREA>
237.19999999999996

> <JCHEM_REFRACTIVITY>
194.22340000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-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  O   UNK     0      20.005   6.930   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.339  -0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.672   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.004   4.620   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   56  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   41                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19                                                       
CONECT   27   17   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   13                                                       
CONECT   30   11   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30    8                                                       
CONECT   33    6   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   55                                                  
CONECT   37   36   38   46                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33   41                                                  
CONECT   41   40    3   42                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44                                                            
CONECT   46   37   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   48   55                                                  
CONECT   55   54   36   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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

C₄₀H₅₀O₁₆

Average Mass

786.8240 Da

Monoisotopic Mass

786.30989 Da

IUPAC Name

methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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-({4-hydroxy-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(OC3CC(O)C(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/C40H50O16/c1-6-40(49)15-24(29-30(33(40)39(48)50-5)37(47)31-32(36(29)46)35(45)28-19(34(31)44)8-7-9-21(28)42)55-25-13-11-23(17(3)52-25)54-27-14-22(43)38(18(4)53-27)56-26-12-10-20(41)16(2)51-26/h7-9,16-18,20,22-27,33,38,41-43,46-47,49H,6,10-15H2,1-5H3

InChI Key

WVOQDSHZOGQTQR-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
Disaccharide
Glycosyl compound
O-glycosyl compound
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
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Acetal
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	5	ChemAxon
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	237.2 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	194.22 m³·mol⁻¹	ChemAxon
Polarizability	82.71 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

162815692

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-({4-hydroxy-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 (NP0306790)

MOL for NP0306790 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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 NP0306790 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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 NP0306790 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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 NP0306790 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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 NP0306790 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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 NP0306790 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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 NP0306790 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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 NP0306790 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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 NP0306790 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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 NP0306790 (methyl 2-ethyl-2,5,7,12-tetrahydroxy-4-{[5-({4-hydroxy-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)