NP-MRD: Showing NP-Card for 5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione (NP0157317)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-02 14:40:19 UTC

Updated at

2022-09-02 14:40:19 UTC

NP-MRD ID

NP0157317

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione

Description

5,7,11,13,17,19,23,25-Octahydroxy-15-(4-hydroxyphenyl)-12-methyl-6,24-bis(propan-2-yl)octacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]Nonacosa-1,3,5,7,10,12,14(29),16(28),17,19,22,24,26-tridecaene-9,21-dione belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds. 5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione is found in Blepharisma japonicum. 5,7,11,13,17,19,23,25-Octahydroxy-15-(4-hydroxyphenyl)-12-methyl-6,24-bis(propan-2-yl)octacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]Nonacosa-1,3,5,7,10,12,14(29),16(28),17,19,22,24,26-tridecaene-9,21-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241513272D          

 53 61  0  0  0  0            999 V2000
    1.7551    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    2.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    0.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665   -2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804   -2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118   -3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1269   -4.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -3.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -3.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -3.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -3.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -0.9936    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  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  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  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
  7 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 10 50  1  0  0  0  0
 16 50  2  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 25 52  1  0  0  0  0
 32 52  2  0  0  0  0
 51 53  1  0  0  0  0
 35 53  2  0  0  0  0
 44 53  1  0  0  0  0
M  END

     RDKit          3D

 85 93  0  0  0  0  0  0  0  0999 V2000
    4.6383    3.8861   -2.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6028    2.9959   -2.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814    1.6889   -1.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1294    1.2287   -2.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    0.8557   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    1.2643   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161    2.6086   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756    3.4765   -1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655    4.7926   -2.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362    3.2281   -1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0454    4.4569   -1.4042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883    2.5141   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101    3.3213   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261    4.6160   -0.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9946    2.7360    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294    3.4977    0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0533    4.8691    0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5910    2.9605    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8827    1.3701    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9753    0.9388    1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    0.6324    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -0.7633    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775   -1.3873    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269   -0.7120    1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1252   -2.7633    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859   -3.5127    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602   -3.0624    2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0746   -3.8882    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1012   -3.5115    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -4.8936    0.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9534   -2.8711   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462   -3.7243   -0.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2007   -4.9829   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -3.2080   -0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -4.2162   -1.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -5.5433   -1.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636   -3.8627   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -2.5563   -1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -2.2004   -1.8254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.5903   -1.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5085   -1.8534   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4964   -0.9348   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   -1.4995   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    0.4908   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646    1.1753   -0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290   -0.3564   -1.0120 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1316   -0.2868    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1593    0.5101    0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442    0.5031    2.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976   -0.3049    3.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5788   -0.3111    4.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -1.1176    2.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5892   -1.0920    1.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    4.8795   -2.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    4.0532   -3.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248    3.4294   -2.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920    0.6034   -2.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336    5.4555   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454    5.4293   -0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003    3.8982   -0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320    4.9516    1.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545    5.6891    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841    4.9315    1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666    3.6612   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7279    2.0064   -0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1408    3.0492    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7495    1.4356    1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -0.9484    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -4.5399    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6881   -4.0548    2.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -2.5342    3.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1969   -2.6430    1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321   -4.0345   -0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548   -3.0577   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7055   -4.7708    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9217   -5.4630    0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -6.2682   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2015   -4.6139   -1.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7646   -2.8824   -2.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5432   -0.4542   -1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6963    1.1998    0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    1.1299    2.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1416    0.3433    5.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -1.7576    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748   -1.7347    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 26  1  0
 26 28  1  0
 26 25  1  0
 25 29  2  0
 29 30  1  0
 29 31  1  0
 31 43  2  0
 43 22  1  0
 22 23  2  0
 23 24  1  0
 22 21  1  0
 21 19  2  0
 19 20  1  0
 19 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 45  2  0
 45 44  1  0
 44 42  2  0
 42 41  1  0
 41 40  2  0
 40 46  1  0
 46 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 50 52  1  0
 52 53  2  0
 46  5  1  0
  5  3  2  0
  3  4  1  0
  3  2  1  0
  2  1  1  0
  2  8  2  0
  8  9  1  0
  8  7  1  0
  7 10  1  0
 10 11  2  0
  7  6  2  0
 40 38  1  0
 38 39  1  0
 38 37  2  0
 37 35  1  0
 35 36  1  0
 35 34  2  0
 34 32  1  0
 32 33  2  0
 23 25  1  0
 45 21  1  0
  6 44  1  0
 32 31  1  0
 42 43  1  0
 34 41  1  0
 10 12  1  0
 53 47  1  0
  6  5  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 26 69  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 30 76  1  0
 24 68  1  0
 20 67  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 14 59  1  0
 46 80  1  6
 48 81  1  0
 49 82  1  0
 51 83  1  0
 52 84  1  0
 53 85  1  0
  4 57  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  9 58  1  0
 39 79  1  0
 37 78  1  0
 36 77  1  0
M  END


  Mrv1533004241513272D          

 53 61  0  0  0  0            999 V2000
    1.7551    2.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5627    2.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    1.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779    2.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    0.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6935    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2433    1.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9513   -0.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    0.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0167   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665   -2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -2.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653   -2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804   -2.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118   -3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1269   -4.2582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -3.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1130   -3.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3673   -2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -3.5668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175   -3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753   -4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -3.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -3.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521   -2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445   -2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -3.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8792   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3294   -2.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6213   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1862   -0.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    0.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    0.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361    0.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -0.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0441   -1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1822   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2365   -0.9936    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  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  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  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
  4 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  0  0  0  0
  7 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 10 50  1  0  0  0  0
 16 50  2  0  0  0  0
 49 51  2  0  0  0  0
 51 52  1  0  0  0  0
 25 52  1  0  0  0  0
 32 52  2  0  0  0  0
 51 53  1  0  0  0  0
 35 53  2  0  0  0  0
 44 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157317

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(O)C2=C3C(=C1O)C1=C(O)C(C(C)C)=C(O)C4=C1C1=C3C3=C(C(C5=CC=C(O)C=C5)C5=C(O)C(C)=C(O)C(C4=O)=C15)C(O)=CC(O)=C3C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H32O11/c1-11(2)18-37(48)30-27-24-23-21(16(44)10-17(45)22(23)41(52)33(27)39(18)50)20(14-6-8-15(43)9-7-14)29-26-25(24)28-31(30)38(49)19(12(3)4)40(51)34(28)42(53)32(26)36(47)13(5)35(29)46/h6-12,20,43-51H,1-5H3

> <INCHI_KEY>
BMOAGKALKOLYGA-UHFFFAOYSA-N

> <FORMULA>
C42H32O11

> <MOLECULAR_WEIGHT>
712.707

> <EXACT_MASS>
712.19446185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
75.27868606047848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-18-methyl-6,24-bis(propan-2-yl)octacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3(8),4,6,10,12,14(29),16,18,20(28),22(27),23,25-tridecaene-9,21-dione

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
10.629587571666665

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.009461447856813

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.176973508923226

> <JCHEM_PKA_STRONGEST_BASIC>
-5.442219581827769

> <JCHEM_POLAR_SURFACE_AREA>
216.20999999999998

> <JCHEM_REFRACTIVITY>
197.8395000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3(8),4,6,10,12,14(29),16,18,20(28),22(27),23,25-tridecaene-9,21-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.276   5.145   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.784   4.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.810   5.979   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.265   3.367   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.772   3.053   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.799   4.201   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.254   1.590   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.761   1.275   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.787   2.423   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.242  -0.188   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.750  -0.502   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.776   0.646   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.231  -1.965   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.205  -3.113   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      11.546  -3.870   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.137  -2.364   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.711  -3.843   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.859  -4.870   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.322  -4.389   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.470  -5.415   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.155  -6.922   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.304  -7.949   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.693  -7.404   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.544  -6.377   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.288  -4.433   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.152  -5.410   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.054  -6.658   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.126  -6.558   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.607  -8.021   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.619  -6.243   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.592  -7.392   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.137  -4.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.630  -4.466   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.604  -5.614   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.149  -3.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.641  -2.688   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.615  -3.836   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.160  -1.225   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.348  -0.911   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.829   0.552   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.374  -2.059   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.186  -0.077   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.705   1.386   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.694  -0.392   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.720   0.756   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.239   2.219   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.731   2.534   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       6.227   0.442   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.709  -1.021   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.246  -1.108   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.682  -2.169   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.940  -3.688   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.175  -1.855   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   46                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   48                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   50                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   50                                                  
CONECT   17   16   18   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   17   26   52                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   52                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   53                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   53                                                  
CONECT   45   44   46   48                                                  
CONECT   46   45    4   47                                                  
CONECT   47   46                                                            
CONECT   48   45    7   49                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49   10   16                                                  
CONECT   51   49   52   53                                                  
CONECT   52   51   25   32                                                  
CONECT   53   51   35   44                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₃₂O₁₁

Average Mass

712.7070 Da

Monoisotopic Mass

712.19446 Da

IUPAC Name

5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-18-methyl-6,24-bis(propan-2-yl)octacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3(8),4,6,10,12,14(29),16,18,20(28),22(27),23,25-tridecaene-9,21-dione

Traditional Name

5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3(8),4,6,10,12,14(29),16,18,20(28),22(27),23,25-tridecaene-9,21-dione

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C2=C3C(=C1O)C1=C(O)C(C(C)C)=C(O)C4=C1C1=C3C3=C(C(C5=CC=C(O)C=C5)C5=C(O)C(C)=C(O)C(C4=O)=C15)C(O)=CC(O)=C3C2=O

InChI Identifier

InChI=1S/C42H32O11/c1-11(2)18-37(48)30-27-24-23-21(16(44)10-17(45)22(23)41(52)33(27)39(18)50)20(14-6-8-15(43)9-7-14)29-26-25(24)28-31(30)38(49)19(12(3)4)40(51)34(28)42(53)32(26)36(47)13(5)35(29)46/h6-12,20,43-51H,1-5H3

InChI Key

BMOAGKALKOLYGA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Blepharisma japonicum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as perylenequinones. These are heterocyclic compounds characterized by two 8-hydroxy-1,4-dihydronaphthalen-1-one moieties joined together one or two CC-bonds.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Perylenequinones

Sub Class

Not Available

Direct Parent

Perylenequinones

Alternative Parents

Substituents

Perylenequinone
Phenanthrol
Anthracene
Phenanthrene
2-naphthol
1-naphthol
Cumene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Vinylogous acid
Polyol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
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	4.79	ALOGPS
logP	10.63	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	5.18	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	216.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	197.84 m³·mol⁻¹	ChemAxon
Polarizability	75.28 Å³	ChemAxon
Number of Rings	9	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

21774874

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione (NP0157317)

MOL for NP0157317 (5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

3D MOL for NP0157317 (5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

3D SDF for NP0157317 (5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

3D-SDF for NP0157317 (5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

PDB for NP0157317 (5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

3D PDB for NP0157317 (5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

SMILES for NP0157317 (5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

INCHI for NP0157317 (5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

Structure for NP0157317 (5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)

3D Structure for NP0157317 (5,7,11,13,17,19,23,25-octahydroxy-15-(4-hydroxyphenyl)-6,24-diisopropyl-18-methyloctacyclo[14.11.1.1²,¹⁰.0³,⁸.0⁴,²⁶.0²⁰,²⁸.0²²,²⁷.0¹⁴,²⁹]nonacosa-1,3,5,7,10(29),11,13,16,18,20(28),22(27),23,25-tridecaene-9,21-dione)