NP-MRD: Showing NP-Card for (4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone (NP0316100)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 15:04:22 UTC

Updated at

2022-09-11 15:04:22 UTC

NP-MRD ID

NP0316100

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112217042D          

 48 53  0  0  1  0            999 V2000
    1.6796    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    3.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7954    3.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0296    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    3.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    4.5079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2671    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    3.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    4.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    5.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3829    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    3.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2704    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6204    0.9355    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 13 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  9 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END

     RDKit          3D

 98103  0  0  0  0  0  0  0  0999 V2000
   -3.2749    4.7482    1.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3374    4.4378    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021    5.1359   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    2.9799    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1527    2.3029   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507    2.9806   -1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0418    0.8633   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9309    0.3001   -1.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959    0.1534   -0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974    0.8128    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205    2.2412    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3267    2.9527    1.3775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.1531    1.1226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4657    0.7438    0.5732 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5489    0.7042   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    1.0833   -1.6294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7672    0.1742   -1.5487 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7152    0.1791   -3.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298   -0.8031   -3.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377    1.4651   -3.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0061   -0.3808   -3.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    0.5607   -3.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    0.4841   -1.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    0.8570   -0.9006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8497    2.3610   -0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    0.4726    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.4153    1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648    0.0492    2.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8438   -0.0160    3.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1136   -0.2677    3.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0728   -0.6396    4.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -1.7259    5.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -0.9437    5.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265   -0.2130    2.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4681   -0.4986    3.1937 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    0.1608    1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449    0.1960    0.5972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709   -1.2821    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778   -2.0871    1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5463   -1.8453   -0.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4087   -3.3427   -0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -4.1043    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -3.6597   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2769   -3.8707   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -2.7818   -2.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3187   -1.6139   -1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9212   -1.3135   -0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9380   -1.8369    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0196    5.5328    2.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2953    5.1635    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5594    3.8747    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    4.8861   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    5.1574   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524    4.7917    0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4005    6.2302    0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1956    2.7055   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954    0.5301    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993    1.8553    0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8370   -0.8958   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -1.1256   -4.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3788   -0.4075   -3.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -1.6946   -2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881    1.2868   -4.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    1.7290   -3.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    2.3249   -3.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -1.3800   -3.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -0.3829   -4.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0580    0.2059   -3.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    1.5972   -3.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    1.2126   -1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.5433   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    2.7587   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1870    2.8053    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    2.8135   -1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    0.2812    5.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -2.2925    5.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983   -2.3909    4.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0860   -1.2807    5.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834   -1.2185    6.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0266   -0.0392    5.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099   -1.8447    4.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3214   -0.0695    2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968   -1.4747   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -4.4465    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1402   -5.0867    0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3754   -3.6705    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -4.6004   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278   -2.8586   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1468   -3.7974   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -4.3594   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112   -4.6534   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -2.4838   -3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -3.2369   -3.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0983   -0.7231   -2.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100   -1.8175   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2649   -2.8532    0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546   -1.1906    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -1.6657    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 30 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 13 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  1
 10 11  1  0
 11 12  2  0
 11  4  1  0
 47  9  1  0
 27 14  1  0
 47 40  1  0
 24 17  1  0
 36 26  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  6 56  1  0
 13 57  1  1
 14 58  1  6
 17 59  1  1
 19 60  1  0
 19 61  1  0
 19 62  1  0
 20 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 33 81  1  0
 35 82  1  0
 40 83  1  6
 42 84  1  0
 42 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 43 89  1  0
 44 90  1  0
 44 91  1  0
 45 92  1  0
 45 93  1  0
 46 94  1  0
 46 95  1  0
 48 96  1  0
 48 97  1  0
 48 98  1  0
M  END


  Mrv1652309112217042D          

 48 53  0  0  1  0            999 V2000
    1.6796    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    3.0789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7954    3.7934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0296    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    3.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    4.5079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2671    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    3.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0424    4.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    5.2224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3829    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    6.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    3.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    2.3645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2704    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    3.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456    2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6204    0.9355    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
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 30 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  2  0  0  0  0
 13 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
  9 47  1  0  0  0  0
 40 47  1  0  0  0  0
 47 48  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0316100

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(O)C(=O)C2=C([C@H]([C@@H]3C(=O)[C@H]4C(C)(C)CCC[C@]4(C)C4=C3C(=O)C(C(C)C)=C(O)C4=O)C(=O)[C@H]3C(C)(C)CCC[C@]23C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O8/c1-17(2)19-27(41)23-21(31(45)35-37(5,6)13-11-15-39(35,9)25(23)33(47)29(19)43)22-24-26(34(48)30(44)20(18(3)4)28(24)42)40(10)16-12-14-38(7,8)36(40)32(22)46/h17-18,21-22,35-36,43-44H,11-16H2,1-10H3/t21-,22-,35-,36-,39+,40+/m0/s1

> <INCHI_KEY>
JVDKMKBYXDJVED-FVIHBDCBSA-N

> <FORMULA>
C40H50O8

> <MOLECULAR_WEIGHT>
658.832

> <EXACT_MASS>
658.35056857

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.5125681464998

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,4'aS,9S,9'S,10aS,10'aS)-6,6'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(propan-2-yl)-1H,1'H,2H,2'H,3H,3'H,4H,4'H,4aH,4'aH,5H,5'H,8H,8'H,9H,9'H,10H,10'H,10aH,10'aH-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone

> <JCHEM_LOGP>
7.35794772333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.074489466944909

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.104894288247455

> <JCHEM_PKA_STRONGEST_BASIC>
-5.270905662628331

> <JCHEM_POLAR_SURFACE_AREA>
142.88

> <JCHEM_REFRACTIVITY>
184.70480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,4'aS,9S,9'S,10aS,10'aS)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2H,2'H,3H,3'H,4H,4'H,9H,9'H,10aH,10'aH-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone

> <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       3.135   1.746   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.365   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.135   4.414   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.825   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.055   1.746   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.825   0.413   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.485   1.746   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.255   0.413   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.255   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.485   4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.055   4.414   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.825   5.747   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.255   5.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.485   7.081   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.055   7.081   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.462   6.455   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.825   8.415   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.365   8.415   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.098   6.898   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.812   7.888   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.135   9.748   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.365  11.082   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.825  11.082   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.055   9.748   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.715  11.082   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.485   9.748   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.255   8.415   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.795   8.415   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.565   7.081   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.565   9.748   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.105   9.748   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.875  11.082   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.875   8.415   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.795  11.082   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.565  12.416   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.255  11.082   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.485  12.416   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.795   5.747   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.202   6.374   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -4.565   4.414   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.105   4.414   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.837   5.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.552   4.940   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.875   3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.105   1.746   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.565   1.746   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.795   3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.025   1.746   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   47                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   38                                                  
CONECT   14   13   15   27                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   17   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   36                                                  
CONECT   27   26   14   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   26   37                                                  
CONECT   37   36                                                            
CONECT   38   13   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   47                                                  
CONECT   41   40   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46    9   40   48                                             
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₀O₈

Average Mass

658.8320 Da

Monoisotopic Mass

658.35057 Da

IUPAC Name

(4aS,4'aS,9S,9'S,10aS,10'aS)-6,6'-dihydroxy-1,1,1',1',4a,4'a-hexamethyl-7,7'-bis(propan-2-yl)-1H,1'H,2H,2'H,3H,3'H,4H,4'H,4aH,4'aH,5H,5'H,8H,8'H,9H,9'H,10H,10'H,10aH,10'aH-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone

Traditional Name

(4aS,4'aS,9S,9'S,10aS,10'aS)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2H,2'H,3H,3'H,4H,4'H,9H,9'H,10aH,10'aH-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C(=O)C2=C([C@H]([C@@H]3C(=O)[C@H]4C(C)(C)CCC[C@]4(C)C4=C3C(=O)C(C(C)C)=C(O)C4=O)C(=O)[C@H]3C(C)(C)CCC[C@]23C)C1=O

InChI Identifier

InChI=1S/C40H50O8/c1-17(2)19-27(41)23-21(31(45)35-37(5,6)13-11-15-39(35,9)25(23)33(47)29(19)43)22-24-26(34(48)30(44)20(18(3)4)28(24)42)40(10)16-12-14-38(7,8)36(40)32(22)46/h17-18,21-22,35-36,43-44H,11-16H2,1-10H3/t21-,22-,35-,36-,39+,40+/m0/s1

InChI Key

JVDKMKBYXDJVED-FVIHBDCBSA-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

Classification

Not classified

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	7.36	ChemAxon
pKa (Strongest Acidic)	5.1	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	142.88 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	184.7 m³·mol⁻¹	ChemAxon
Polarizability	71.51 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone (NP0316100)

MOL for NP0316100 ((4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone)

3D MOL for NP0316100 ((4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone)

3D SDF for NP0316100 ((4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone)

3D-SDF for NP0316100 ((4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone)

PDB for NP0316100 ((4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone)

3D PDB for NP0316100 ((4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone)

SMILES for NP0316100 ((4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone)

INCHI for NP0316100 ((4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone)

Structure for NP0316100 ((4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone)

3D Structure for NP0316100 ((4as,4'as,9s,9's,10as,10'as)-6,6'-dihydroxy-7,7'-diisopropyl-1,1,1',1',4a,4'a-hexamethyl-2h,2'h,3h,3'h,4h,4'h,9h,9'h,10ah,10'ah-[9,9'-biphenanthrene]-5,5',8,8',10,10'-hexone)