NP-MRD: Showing NP-Card for methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate (NP0291279)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 22:18:31 UTC

Updated at

2022-09-09 22:18:31 UTC

NP-MRD ID

NP0291279

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate

Description

Methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate is found in Streptomyces galilaeus. Methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151517092D          

 59 65  0  0  0  0            999 V2000
    1.0488   -2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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  2  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
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 39 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 36 54  1  0  0  0  0
 54 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END

     RDKit          3D

112118  0  0  0  0  0  0  0  0999 V2000
   -4.8730   -4.8534    2.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -3.7438    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097   -2.4729    2.5335 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8087   -2.7337    3.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -1.5071    2.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920   -1.3948    0.6132 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8129   -0.7775    0.1626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9161   -1.6738   -0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3123   -1.4684   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212   -0.5268   -1.7594 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2904    0.7493   -2.2331 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    1.7706   -2.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915    0.4567   -3.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -0.4862   -0.5723 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5060    0.5771   -0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    0.2343   -0.1312 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6690    0.6251   -1.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    0.0949   -1.1456 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8649    0.7068   -2.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    0.3641    0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8253    0.9731    0.1249 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8780    0.2802    0.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5793    1.1289    1.6874 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9153    2.4744    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708    2.2435   -0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0676    3.1708   -1.1693 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5448    0.8943   -0.8411 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0405    0.7237   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8038   -0.1300   -0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    1.1755    1.0518 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    1.3350    2.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243    0.8236    0.9809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -0.6546    0.7289 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1194    0.6016    1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -1.7897    0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2395   -0.7652    0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3174   -0.8781    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850   -0.2498    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6392    0.5096   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612    0.6389   -1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    0.0090   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894    0.1133   -1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494    1.4503   -2.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8106    1.5888   -3.2244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0278    2.1124   -2.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1807    2.8741   -3.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1918    3.0685   -4.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4209    3.4932   -4.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4779    3.3496   -3.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6827    3.9850   -3.6016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3077    2.5942   -2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0919    1.9713   -1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9055    1.1678   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8820    1.0328    0.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3250   -1.6601    2.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5563   -2.4434    2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3368   -2.5673    1.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8905   -3.0510    3.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0576   -3.8136    3.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8817   -4.8002    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4521   -5.8583    2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9439   -4.8518    3.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2873   -3.6012    0.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -4.1066    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0571   -3.3978    3.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272   -1.9536    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -0.5347    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164   -2.4327    0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210   -2.7052   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -1.2738   -2.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -2.4966   -1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -0.9384   -2.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    2.3727   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    2.4791   -3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    1.2786   -2.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3651    1.2205   -4.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806    0.5680   -3.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -0.5332   -3.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -1.4088   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602   -0.8830   -0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6623    1.7117   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    0.1339   -2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478   -0.9823   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784    1.6643   -2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   -0.5953    0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5682   -0.6766    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9095    1.2766    2.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4853    0.6319    2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8075    2.9217    1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0434    3.1446    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3729    0.8393   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3421    0.3511    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    0.0498   -1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5059    1.7204   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885    2.2259    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6784    0.5431    2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560    2.2989    2.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0961    1.2842    3.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219   -0.8141    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462    1.1193    0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8465    1.3476    1.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    0.3596    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3527   -0.3170    1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1592    0.5705   -2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2780    2.8129   -4.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5310    4.0858   -5.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9083    4.9284   -3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1290    2.4705   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   -0.8444    3.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2663   -4.5245    3.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9133   -4.3959    4.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9556   -3.2061    4.0731 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 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 20 30  1  0
 30 31  1  0
 30 32  1  0
 14 33  1  0
 33 34  1  0
 33 35  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  6 36  1  0
 36 41  2  0
 41 42  1  0
 41 40  1  0
 40 39  2  0
 39 38  1  0
 38 37  2  0
 37 55  1  0
 55 56  1  0
 56 57  2  0
 56 58  1  0
 58 59  1  0
 39 53  1  0
 53 54  2  0
 53 52  1  0
 52 51  2  0
 51 49  1  0
 49 50  1  0
 49 48  2  0
 48 46  1  0
 46 47  1  0
 46 45  2  0
 45 43  1  0
 43 44  2  0
 55  3  1  0
 45 52  1  0
 35  8  1  0
 37 36  1  0
 32 16  1  0
 43 40  1  0
 29 22  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  0
  2 64  1  0
  4 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  6
  8 69  1  6
  9 70  1  0
  9 71  1  0
 10 72  1  6
 14 79  1  6
 16 80  1  1
 17 81  1  0
 17 82  1  0
 18 83  1  6
 19 84  1  0
 20 85  1  1
 22 86  1  1
 23 87  1  0
 23 88  1  0
 24 89  1  0
 24 90  1  0
 27 91  1  6
 28 92  1  0
 28 93  1  0
 28 94  1  0
 30 95  1  6
 31 96  1  0
 31 97  1  0
 31 98  1  0
 33 99  1  1
 34100  1  0
 34101  1  0
 34102  1  0
 12 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 13 78  1  0
 42104  1  0
 38103  1  0
 55109  1  1
 59110  1  0
 59111  1  0
 59112  1  0
 51108  1  0
 50107  1  0
 48106  1  0
 47105  1  0
M  END


  Mrv1533004151517092D          

 59 65  0  0  0  0            999 V2000
    1.0488   -2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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  2  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
 10 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 39 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 36 54  1  0  0  0  0
 54 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291279

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C=C2C1C(=O)OC)C(=O)C1=CC(O)=CC(O)=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H53NO16/c1-8-42(52)16-28(33-21(35(42)41(51)53-7)13-23-34(38(33)50)37(49)32-22(36(23)48)11-20(44)12-26(32)46)57-30-14-24(43(5)6)39(18(3)55-30)59-31-15-27(47)40(19(4)56-31)58-29-10-9-25(45)17(2)54-29/h11-13,17-19,24,27-31,35,39-40,44,46-47,50,52H,8-10,14-16H2,1-7H3

> <INCHI_KEY>
OPLSIDPSRWNQIH-UHFFFAOYSA-N

> <FORMULA>
C42H53NO16

> <MOLECULAR_WEIGHT>
827.877

> <EXACT_MASS>
827.336434631

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
87.96412698532488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.3945821002614425

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.7460046021354545

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.128115585923081

> <JCHEM_PKA_STRONGEST_BASIC>
8.369059694397958

> <JCHEM_POLAR_SURFACE_AREA>
237.27999999999994

> <JCHEM_REFRACTIVITY>
205.84670000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       1.958  -5.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.484  -6.663   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.474  -8.377   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   55                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   33                                                  
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   10   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    6   37   54                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   52                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   49                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   42   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   39   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   36   55                                                  
CONECT   55   54    3   56                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  130    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylic acid	Generator

Chemical Formula

C₄₂H₅₃NO₁₆

Average Mass

827.8770 Da

Monoisotopic Mass

827.33643 Da

IUPAC Name

methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C=C2C1C(=O)OC)C(=O)C1=CC(O)=CC(O)=C1C3=O

InChI Identifier

InChI=1S/C42H53NO16/c1-8-42(52)16-28(33-21(35(42)41(51)53-7)13-23-34(38(33)50)37(49)32-22(36(23)48)11-20(44)12-26(32)46)57-30-14-24(43(5)6)39(18(3)55-30)59-31-15-27(47)40(19(4)56-31)58-29-10-9-25(45)17(2)54-29/h11-13,17-19,24,27-31,35,39-40,44,46-47,50,52H,8-10,14-16H2,1-7H3

InChI Key

OPLSIDPSRWNQIH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces galilaeus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactones

Sub Class

Gamma butyrolactones

Direct Parent

Gamma butyrolactones

Alternative Parents

Substituents

Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.78	ALOGPS
logP	3.39	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.13	ChemAxon
pKa (Strongest Basic)	8.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	237.28 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	205.85 m³·mol⁻¹	ChemAxon
Polarizability	87.96 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

160078

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate (NP0291279)

MOL for NP0291279 (methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D MOL for NP0291279 (methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D SDF for NP0291279 (methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D-SDF for NP0291279 (methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

PDB for NP0291279 (methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D PDB for NP0291279 (methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

SMILES for NP0291279 (methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

INCHI for NP0291279 (methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

Structure for NP0291279 (methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)

3D Structure for NP0291279 (methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1h-tetracene-1-carboxylate)