NP-MRD: Showing NP-Card for (2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone (NP0314084)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 11:59:58 UTC

Updated at

2022-09-11 11:59:58 UTC

NP-MRD ID

NP0314084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone

Description

(2R,2'S)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-bianthracene]-1,1',3,3'-tetrone belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. (2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone is found in Garveia annulata. Based on a literature review very few articles have been published on (2R,2'S)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-bianthracene]-1,1',3,3'-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112214002D          

 48 53  0  0  1  0            999 V2000
   10.8151    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    1.5067    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
    7.2427    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8171   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5690    1.6002    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
    2.1434   -0.4125    0.0000 C   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
   -0.7145   -0.4125    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
   -1.4289    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    1.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    2.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    2.6477    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  2  0  0  0  0
 18 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END

     RDKit          3D

 90 95  0  0  0  0  0  0  0  0999 V2000
    8.4144    3.4378   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5616    2.3665   -0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5275    1.3179   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.0955   -0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2740   -0.1871   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -0.8511   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -0.5760   -0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -1.5070   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2563   -1.2540   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161   -0.0228    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    0.9291    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    2.1623    0.8389 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    0.6398   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2158    1.5919    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    2.8230    0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    0.2443    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091    1.3895    0.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598   -0.9422    1.0802 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4193   -1.3954    2.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -0.5963    1.3709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6803    0.5306    2.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -0.1194    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    0.3149   -0.8304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8949   -0.1489    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -1.0145    1.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634   -1.0026    0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -0.1513    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0726   -0.1723    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8161    0.6621   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3026    0.6584   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1299    1.5299   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8899    2.4488   -2.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8963    3.8641   -1.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270    1.5602   -1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    2.4614   -2.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904    0.7244   -0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6128    0.7253   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455    1.5460   -1.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -1.9401    1.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -3.3488    1.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3835   -1.7449    3.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -1.7887    1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012   -2.7127    2.3358 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -1.9553    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926   -2.4687   -0.4444 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331   -2.3277   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282   -3.6288    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986   -2.6177   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5677    4.4295   -0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3553    3.3870   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220    3.1968   -2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5625    1.8880   -0.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534    2.8520    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9837   -0.1139   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5906    0.5175   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3351   -1.2061   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1224   -1.8021   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8196   -2.4891   -1.1665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018    2.5428    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5182    3.5806    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -0.8271    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966   -2.4904    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536   -1.1327    3.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    1.4243    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144    0.1958    3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3485    0.8060    2.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4923   -1.6872    1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5940   -0.8677    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6688    0.0348    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7195    1.6836   -0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7219    0.2064   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471    2.4154   -3.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9405    2.0977   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8940    4.5463   -2.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9739    4.0996   -1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8223    4.1040   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762    3.0941   -2.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863    2.2127   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297   -4.1204    1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2946   -3.4887    1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3158   -3.4266    0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -2.3775    3.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -2.2191    3.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254   -0.6909    3.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   -3.4457    1.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -4.1313   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8393   -4.2685    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -3.2849   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -1.6882   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1738   -3.1062   -2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
 33 32  1  0
 32 31  1  0
 31 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 37 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 25 39  1  0
 39 40  1  0
 39 41  1  0
 39 42  1  0
 42 43  2  0
 42 20  1  0
 20 21  1  1
 20 22  1  0
 22 23  2  0
 20 18  1  0
 18 19  1  1
 18 16  1  0
 16 17  2  0
 16 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 46  1  0
 46 47  1  0
 46 48  1  0
 46 44  1  0
 44 45  2  0
 29 31  1  0
 44 18  1  0
 27 36  1  0
  9 10  1  0
 22 24  1  0
  7 13  1  0
 33 74  1  0
 33 75  1  0
 33 76  1  0
 32 72  1  0
 32 73  1  0
 35 77  1  0
 38 78  1  0
 26 67  1  0
 28 68  1  0
 30 69  1  0
 30 70  1  0
 30 71  1  0
 40 79  1  0
 40 80  1  0
 40 81  1  0
 41 82  1  0
 41 83  1  0
 41 84  1  0
 21 64  1  0
 21 65  1  0
 21 66  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 12 59  1  0
 15 60  1  0
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  5 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  8 58  1  0
 47 85  1  0
 47 86  1  0
 47 87  1  0
 48 88  1  0
 48 89  1  0
 48 90  1  0
M  END


  Mrv1652309112214002D          

 48 53  0  0  1  0            999 V2000
   10.8151    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1006    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    1.5067    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
    7.2427    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6716   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    0.6817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8171   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5690    1.6002    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
    2.1434   -0.4125    0.0000 C   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
   -0.7145   -0.4125    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
   -1.4289    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848    1.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4264    2.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2011    2.6477    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  1  0  0  0
 20 21  1  1  0  0  0
 20 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 27 36  1  0  0  0  0
 36 37  2  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 25 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 20 42  1  0  0  0  0
 42 43  2  0  0  0  0
 18 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(O)C2=C(O)C3=C(C=C2C=C1C)C(C)(C)C(=O)[C@](C)(C3=O)[C@]1(C)C(=O)C2=C(O)C3=C(O)C(CC)=C(C)C=C3C=C2C(C)(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O8/c1-11-21-17(3)13-19-15-23-27(31(43)25(19)29(21)41)33(45)39(9,35(47)37(23,5)6)40(10)34(46)28-24(38(7,8)36(40)48)16-20-14-18(4)22(12-2)30(42)26(20)32(28)44/h13-16,41-44H,11-12H2,1-10H3/t39-,40+

> <INCHI_KEY>
IFUHNQXTEDLOKW-LQDDJWCHSA-N

> <FORMULA>
C40H42O8

> <MOLECULAR_WEIGHT>
650.768

> <EXACT_MASS>
650.287968312

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
71.10243338539107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,2'S)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-bianthracene]-1,1',3,3'-tetrone

> <JCHEM_LOGP>
11.278336816666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.185935681555906

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.596492406825823

> <JCHEM_PKA_STRONGEST_BASIC>
-5.7898691817182995

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
185.52840000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,2'S)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone

> <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      20.188   1.273   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.854   0.503   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.521   1.273   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.521   2.813   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.854   3.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.187   3.583   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.853   2.813   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.520   3.583   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.186   2.813   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.186   1.273   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.520   0.503   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.520  -1.037   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.853   1.273   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.187   0.503   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.187  -1.037   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      10.852   0.503   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.852  -1.037   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.519   1.273   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.992  -0.175   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.529   2.987   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.679  -1.950   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.658  -1.950   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       9.519   2.813   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.185   3.583   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      10.852   3.583   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.129   4.942   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.575   4.942   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   46                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14                                                            
CONECT   16   10   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   44                                             
CONECT   19   18                                                            
CONECT   20   18   21   22   42                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   27   37                                                  
CONECT   37   36   24   38                                                  
CONECT   38   37                                                            
CONECT   39   25   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   20   43                                                  
CONECT   43   42                                                            
CONECT   44   18   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    9   47   48                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₈

Average Mass

650.7680 Da

Monoisotopic Mass

650.28797 Da

IUPAC Name

(2R,2'S)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-1H,1'H,2H,2'H,3H,3'H,4H,4'H-[2,2'-bianthracene]-1,1',3,3'-tetrone

Traditional Name

(2R,2'S)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone

CAS Registry Number

Not Available

SMILES

CCC1=C(O)C2=C(O)C3=C(C=C2C=C1C)C(C)(C)C(=O)[C@](C)(C3=O)[C@]1(C)C(=O)C2=C(O)C3=C(O)C(CC)=C(C)C=C3C=C2C(C)(C)C1=O

InChI Identifier

InChI=1S/C40H42O8/c1-11-21-17(3)13-19-15-23-27(31(43)25(19)29(21)41)33(45)39(9,35(47)37(23,5)6)40(10)34(46)28-24(38(7,8)36(40)48)16-20-14-18(4)22(12-2)30(42)26(20)32(28)44/h13-16,41-44H,11-12H2,1-10H3/t39-,40+

InChI Key

IFUHNQXTEDLOKW-LQDDJWCHSA-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
Garveia annulata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Not Available

Direct Parent

Anthracenes

Alternative Parents

Substituents

Anthracene
Naphthoquinone
1-naphthol
Tetralin
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
Vinylogous acid
Cyclic ketone
Ketone
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	11.28	ChemAxon
pKa (Strongest Acidic)	7.6	ChemAxon
pKa (Strongest Basic)	-5.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	185.53 m³·mol⁻¹	ChemAxon
Polarizability	71.1 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162874809

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone (NP0314084)

MOL for NP0314084 ((2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone)

3D MOL for NP0314084 ((2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone)

3D SDF for NP0314084 ((2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone)

3D-SDF for NP0314084 ((2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone)

PDB for NP0314084 ((2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone)

3D PDB for NP0314084 ((2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone)

SMILES for NP0314084 ((2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone)

INCHI for NP0314084 ((2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone)

Structure for NP0314084 ((2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone)

3D Structure for NP0314084 ((2r,2's)-7,7'-diethyl-8,8',9,9'-tetrahydroxy-2,2',4,4,4',4',6,6'-octamethyl-[2,2'-bianthracene]-1,1',3,3'-tetrone)