NP-MRD: Showing NP-Card for 20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),18(23),19,21,27,29,43,45-octaene-10,37-dione (NP0197424)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 15:41:06 UTC

Updated at

2022-09-04 15:41:07 UTC

NP-MRD ID

NP0197424

Secondary Accession Numbers

None

Natural Product Identification

Common Name

20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),18(23),19,21,27,29,43,45-octaene-10,37-dione

Description

20,21,36-Trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]Hexatetraconta-1(26),18,20,22,27,29,43,45-octaene-10,37-dione belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. 20,21,36-Trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]Hexatetraconta-1(26),18,20,22,27,29,43,45-octaene-10,37-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521112D          

 63 73  0  0  0  0            999 V2000
    2.1853    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857   -0.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028   -0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582   -1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8199   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6877    0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3431   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4493    0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2109    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0787    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6280    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3896    0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5218   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772   -0.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7602   -0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4156   -0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6540   -1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923   -1.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2369   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8071   -1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753   -1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1307   -1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075   -2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520   -2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1904   -2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0842   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -2.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -2.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056   -3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -3.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -2.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393   -1.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -0.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
  9 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 16 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 11 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
  4 59  1  0  0  0  0
  9 59  1  0  0  0  0
 59 60  1  0  0  0  0
  5 61  1  0  0  0  0
 61 62  1  0  0  0  0
  2 62  1  0  0  0  0
 62 63  2  0  0  0  0
M  END

     RDKit          3D

135145  0  0  0  0  0  0  0  0999 V2000
    1.1494    4.2528    2.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566    2.8565    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346    2.1432    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264    0.8389    1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922    0.2750    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2701    0.9989    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906    2.3076    1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822    3.0006    1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473    2.2328    1.7682 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7646    2.9668    1.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9386    2.5818    1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0832    3.3442    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    4.5089    2.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2523    5.2498    2.5706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626    4.9053    2.9327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8535    6.0678    3.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282    4.1488    2.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289    4.5783    3.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0861    1.3405    0.6370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9994    1.8842   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157    0.7406    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4437   -0.6963    1.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4282   -1.5877    0.5894 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4293   -2.8551    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9639   -2.0658   -0.7034 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9400   -1.1731   -1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4873   -2.0120   -2.6032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5647   -1.1477   -3.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692   -2.0978   -3.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5533   -2.3625   -4.7644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0044   -1.8366   -3.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -2.6015   -1.6880 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2972   -4.0473   -2.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5649   -2.6321   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -1.3148   -0.5876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0417   -1.0068    0.6254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2525   -1.7383    1.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530    0.4261    1.0187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7060    1.1562    0.6782 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5124    0.4562    0.6988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    0.1214    0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -0.9140   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681   -1.6270   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -0.5833   -0.7315 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8712    0.3733   -1.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -1.2553   -1.3962 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9997   -0.8093   -2.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032   -1.7429   -3.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7860   -2.2111   -4.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2708   -2.9335   -2.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780   -4.0575   -2.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6904   -2.7412   -1.0541 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2345   -3.7750   -0.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0387   -1.3962   -0.6565 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0867   -0.3726   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7703   -1.5192    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233   -0.4819    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    0.1778    0.5397 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4901    1.5337    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814    0.4931    1.3347 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6481   -0.1862    2.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    1.9272    1.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    2.6501    1.8155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464    4.8251    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891    4.7297    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    4.3847    3.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738   -0.7429    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3468    1.6231    2.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0523    3.0744    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1652    6.0917    3.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713    6.4907    4.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6152    5.1329    4.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    5.2812    2.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8125    3.7021    3.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4349    2.8400   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0647    2.1891   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7238    1.1641   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1271    1.0814    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8597    1.2461    1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2470   -0.8162    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4410   -1.1484    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5219   -3.4344    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655   -2.6171    2.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2511   -3.5597    1.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6601   -2.9520   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8658   -0.9627   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5179   -0.2990   -1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8646   -2.9766   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1125   -0.1330   -3.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7859   -1.5269   -4.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4575   -1.0643   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -0.7835   -2.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553   -2.3743   -3.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -4.6601   -2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8508   -4.4709   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8830   -4.0889   -3.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -2.6910   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2737   -3.5096   -0.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -0.5590   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1215   -1.5025   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -1.9358    2.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864   -2.5952    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.0544    2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220    0.4668    2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510    1.6905   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -1.2425   -0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920   -2.3305   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -2.1802    0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857    0.7751   -2.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -0.1728   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581    1.2478   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4255   -2.3299   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585    0.1949   -2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021   -1.0653   -3.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790   -1.2035   -3.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042   -2.9869   -5.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8398   -1.3219   -5.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7626   -2.5994   -4.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7769   -2.6858   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9816   -4.4080   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8841    0.3853   -1.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989   -0.7915   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2783    0.2017    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725   -1.5005    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001   -2.5676    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4708   -1.0036    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468    0.3172    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7189    2.3268    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    1.8901    0.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    1.4789   -0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5136   -1.2541    2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524    0.1945    3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3713    0.2388    3.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5468    2.3893    2.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    3.6916    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 32  1  0
 32 33  1  6
 32 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  1
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3 63  1  0
 63 62  2  0
 62 60  1  0
 60 61  1  1
 60 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  1
 54 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  6
  3  2  1  0
  2  1  1  0
  2  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 17  2  0
 17 18  1  0
 17 15  1  0
 15 16  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 11  2  0
 11 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  1
 32 31  1  0
 31 29  1  0
 29 30  2  0
 29 27  1  0
 23 25  1  0
 23 36  1  0
 19 38  1  0
  9 39  1  0
 11 10  1  0
  7  6  1  0
 41  4  1  0
 58 44  1  0
 58 60  1  0
 54 46  1  0
 28 89  1  0
 28 90  1  0
 28 91  1  0
 27 88  1  1
 26 86  1  0
 26 87  1  0
 25 85  1  1
 33 94  1  0
 33 95  1  0
 33 96  1  0
 34 97  1  0
 34 98  1  0
 35 99  1  0
 35100  1  0
 37101  1  0
 37102  1  0
 37103  1  0
 38104  1  1
 39105  1  6
  5 67  1  0
 63135  1  0
 62134  1  0
 61131  1  0
 61132  1  0
 61133  1  0
 42106  1  0
 43107  1  0
 43108  1  0
 45109  1  0
 45110  1  0
 45111  1  0
 46112  1  6
 47113  1  0
 47114  1  0
 48115  1  6
 49116  1  0
 49117  1  0
 49118  1  0
 52119  1  6
 53120  1  0
 55121  1  0
 55122  1  0
 55123  1  0
 56124  1  0
 56125  1  0
 57126  1  0
 57127  1  0
 59128  1  0
 59129  1  0
 59130  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
  9 68  1  1
 18 72  1  0
 18 73  1  0
 18 74  1  0
 16 71  1  0
 14 70  1  0
 12 69  1  0
 20 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 22 81  1  0
 24 82  1  0
 24 83  1  0
 24 84  1  0
 31 92  1  0
 31 93  1  0
M  END


  Mrv1533004161521112D          

 63 73  0  0  0  0            999 V2000
    2.1853    1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3912    0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4752   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574    1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857   -0.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4028   -0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582   -1.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8199   -0.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9260   -0.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6877    0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3431   -0.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4493    0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1047    0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2109    0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9725    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0787    1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6280    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3896    0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5218   -0.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772   -0.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7602   -0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4156   -0.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6540   -1.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923   -1.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2369   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8071   -1.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753   -1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1307   -1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3691   -2.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075   -2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520   -2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1904   -2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0842   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5350   -1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7734   -2.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1179   -1.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563   -2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501   -2.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9056   -3.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885   -3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3823   -3.9763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331   -2.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -2.9743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9393   -1.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009   -1.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071   -0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    0.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    0.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7811    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900   -0.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -0.3359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
  9 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  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
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 16 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 14 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 12 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  2  0  0  0  0
 46 54  1  0  0  0  0
 54 55  1  0  0  0  0
 11 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
  4 59  1  0  0  0  0
  9 59  1  0  0  0  0
 59 60  1  0  0  0  0
  5 61  1  0  0  0  0
 61 62  1  0  0  0  0
  2 62  1  0  0  0  0
 62 63  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0197424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2C(C)(CCC3(C)C4C5OC6=CC7=C(C=CC8(C)C7=CCC7(C)C9CC(C)C(=O)C(O)C9(C)CCC87C)C(C)=C6OC5C5=C(C)C(O)=C(O)C=C5C4(C)CCC23C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H72O7/c1-28-23-39-49(5,27-37(28)58)17-20-55(11)47-46-45(41-31(4)43(60)36(57)26-35(41)50(47,6)18-21-53(39,55)9)63-44-30(3)32-13-15-52(8)34(33(32)25-38(44)62-46)14-16-54(10)40-24-29(2)42(59)48(61)51(40,7)19-22-56(52,54)12/h13-15,25-26,28-29,39-40,45-48,57,60-61H,16-24,27H2,1-12H3

> <INCHI_KEY>
RIMKPMDQRONZDY-UHFFFAOYSA-N

> <FORMULA>
C56H72O7

> <MOLECULAR_WEIGHT>
857.185

> <EXACT_MASS>
856.527804658

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
101.5924167463407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(46),18,20,22,26,28(45),29,43-octaene-10,37-dione

> <ALOGPS_LOGP>
8.95

> <JCHEM_LOGP>
11.628148362000001

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687797161668758

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.585380019413517

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6914341670259585

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
248.84780000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.53e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(46),18,20,22,26,28(45),29,43-octaene-10,37-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       4.079   2.427   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.303   1.492   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724   2.084   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.197   1.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.354  -0.627   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.156  -2.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.577  -1.563   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.644  -0.118   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.593   0.805   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.187   2.582   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.395  -0.722   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.618  -1.657   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.040  -1.065   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.264  -2.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.685  -1.408   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.909  -2.344   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.330  -1.752   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.529  -0.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.950   0.367   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.174  -0.568   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.372   0.959   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.595   0.024   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.794   1.551   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.215   2.143   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.414   3.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.439   1.208   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      26.861   1.800   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      25.241  -0.319   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      26.464  -1.255   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      23.819  -0.911   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.042  -1.846   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.621  -2.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.199  -3.030   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.976  -2.095   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.173  -3.373   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.554  -2.687   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.777  -3.622   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.356  -4.214   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.934  -4.806   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.710  -3.871   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.289  -4.463   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.091  -5.990   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.065  -3.528   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.644  -4.119   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.420  -3.184   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.998  -3.776   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.800  -5.303   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.024  -6.239   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.379  -5.895   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.180  -7.422   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.155  -4.960   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.733  -5.552   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.353  -3.433   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.775  -2.841   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.973  -1.314   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.551  -1.906   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       7.750  -0.378   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.948   1.149   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.370   1.741   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.791   2.333   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.328  -0.970   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       5.105  -0.035   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       3.683  -0.627   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   62                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   59                                                  
CONECT    5    4    6    7   61                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   59                                             
CONECT   10    9                                                            
CONECT   11    9   12   55                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   43                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   40                                                  
CONECT   17   16   18   36                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   34                                             
CONECT   21   20                                                            
CONECT   22   20   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22   31   32                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   20   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   17   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   16   41                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   14   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   12   46                                                  
CONECT   46   45   47   54                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   46   55                                                  
CONECT   55   54   11   56   57                                             
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58    4    9   60                                             
CONECT   60   59                                                            
CONECT   61    5   62                                                       
CONECT   62   61    2   63                                                  
CONECT   63   62                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  146    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₇₂O₇

Average Mass

857.1850 Da

Monoisotopic Mass

856.52780 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC2C(C)(CCC3(C)C4C5OC6=CC7=C(C=CC8(C)C7=CCC7(C)C9CC(C)C(=O)C(O)C9(C)CCC87C)C(C)=C6OC5C5=C(C)C(O)=C(O)C=C5C4(C)CCC23C)CC1=O

InChI Identifier

InChI=1S/C56H72O7/c1-28-23-39-49(5,27-37(28)58)17-20-55(11)47-46-45(41-31(4)43(60)36(57)26-35(41)50(47,6)18-21-53(39,55)9)63-44-30(3)32-13-15-52(8)34(33(32)25-38(44)62-46)14-16-54(10)40-24-29(2)42(59)48(61)51(40,7)19-22-56(52,54)12/h13-15,25-26,28-29,39-40,45-48,57,60-61H,16-24,27H2,1-12H3

InChI Key

RIMKPMDQRONZDY-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthalene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Para-dioxin
Cyclic alcohol
Ketone
Cyclic ketone
Secondary alcohol
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	8.95	ALOGPS
logP	11.63	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	9.59	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	248.85 m³·mol⁻¹	ChemAxon
Polarizability	101.59 Å³	ChemAxon
Number of Rings	11	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

72823575

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

MOL for NP0197424 (20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),18(23),19,21,27,29,43,45-octaene-10,37-dione)

3D MOL for NP0197424 (20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),18(23),19,21,27,29,43,45-octaene-10,37-dione)

3D SDF for NP0197424 (20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),18(23),19,21,27,29,43,45-octaene-10,37-dione)

3D-SDF for NP0197424 (20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),18(23),19,21,27,29,43,45-octaene-10,37-dione)

PDB for NP0197424 (20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),18(23),19,21,27,29,43,45-octaene-10,37-dione)

3D PDB for NP0197424 (20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),18(23),19,21,27,29,43,45-octaene-10,37-dione)

SMILES for NP0197424 (20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),18(23),19,21,27,29,43,45-octaene-10,37-dione)

INCHI for NP0197424 (20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),18(23),19,21,27,29,43,45-octaene-10,37-dione)

Structure for NP0197424 (20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),18(23),19,21,27,29,43,45-octaene-10,37-dione)

3D Structure for NP0197424 (20,21,36-trihydroxy-5,8,11,14,17,22,27,31,32,35,38,41-dodecamethyl-2,25-dioxaundecacyclo[24.20.0.0³,²⁴.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³.0¹⁸,²³.0²⁸,⁴⁵.0³¹,⁴⁴.0³²,⁴¹.0³⁵,⁴⁰]hexatetraconta-1(26),18(23),19,21,27,29,43,45-octaene-10,37-dione)