NP-MRD: Showing NP-Card for bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one) (NP0207317)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 03:52:31 UTC

Updated at

2022-09-05 03:52:32 UTC

NP-MRD ID

NP0207317

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one)

Description

Diosgenone belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Diosgenone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052205522D          

 60 70  0  0  1  0            999 V2000
   -1.8734   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -0.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0161   -0.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1499    0.7143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4170    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    0.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9933    0.5610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3636    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    0.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -0.0803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9000   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -0.1282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0764   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -0.2241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6459   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.1014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6269   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -0.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7780   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    0.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272   -0.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8601   -0.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7263    0.7143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4592    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    0.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8696    0.5610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2399    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0635    1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5168    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3404    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7937    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6173    0.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234   -0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5998   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1465   -0.0803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7762   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3229   -0.1282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9526   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6757   -0.2241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2304   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9108    0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405    0.1014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2493   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4352   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123   -0.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0982   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0176    0.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
  4 23  1  1  0  0  0
 24 23  1  1  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 32 31  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 36 51  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  1  1  0  0  0
 34 53  1  1  0  0  0
 54 53  1  1  0  0  0
 32 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 54 60  1  0  0  0  0
M  END

     RDKit          3D

140150  0  0  0  0  0  0  0  0999 V2000
    2.7097    1.8754   -2.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.5269   -0.8980 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4195    0.2740   -0.9231 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0322   -0.5304    0.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8582   -1.0750    1.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -0.9322    0.0684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6321   -1.0778    0.6421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8704   -2.5591    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -2.9496    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042   -1.9878    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5557   -2.4114    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6268   -1.5119    0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7252   -1.4905    0.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3870   -0.5992   -0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9693   -0.1545   -0.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -0.6339    0.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2127    0.3151    1.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -0.6041   -0.3627 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3644    0.7299   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9622    0.7285   -1.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    0.4700   -0.4848 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1375    1.5092    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931    0.3696    0.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    1.0756   -0.0780 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2684    2.2058    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    1.9590    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1671    0.5621    0.4016 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5512    0.5558    1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0715   -0.4397    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839    0.1134   -0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865    2.1620   -1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.8402   -0.4475 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3660    0.2208   -1.2523 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7029   -1.2459   -1.1634 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7003   -1.7108   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -1.0073   -0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6969   -0.9759    0.2910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2025   -2.3892    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -2.1885    1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3333   -1.2652    1.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5578   -1.4752    1.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6495   -0.6198    1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6681   -0.4655    1.8595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5470    0.0759   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026   -0.1604   -0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -0.1645    0.2338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1591    1.1380    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -0.2697   -0.5029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3533    1.0448   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    1.0971   -1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    0.4225   -0.6912 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0348    1.1322    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9918   -1.4005   -0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5908   -0.1963   -0.5443 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3024   -0.3470    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9610    0.9402    1.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9150    1.3226    0.0692 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3147    1.2439    0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7648    0.3695   -1.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    0.2292   -1.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    2.3631   -2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    0.9343   -2.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    2.4835   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    2.3701   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484   -0.2614   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6453   -1.3488   -0.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -2.1440    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -0.4725    1.9407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -1.6590   -0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7529   -0.6005    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -3.1184    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618   -2.8282    1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762   -3.2068    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672   -3.9035    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7869   -3.4247    1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6973   -1.1824   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1021    0.2544   -0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8930    0.9665   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806   -0.4972   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709   -0.2040    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2627    0.7708    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9036    1.1559    1.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -1.3549   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    0.8732   -1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    1.5690   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    1.7681   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -0.0287   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983    1.5608    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3420    2.5042    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    1.2331    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    3.1328   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025    2.3357    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7214    1.9714   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    2.7213    0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0331    0.2669   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444   -0.0601    2.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6622    0.2082    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601    1.5945    2.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.6323    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4655   -1.4234   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    2.5373   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    2.9590   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    2.0907   -1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    0.9650    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.5802   -2.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -1.7337   -2.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229   -2.8272   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -1.3516    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -1.3524   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -0.4652    1.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906   -2.8888   -0.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647   -2.9152    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6973   -3.1367    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -1.6824    2.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7687   -2.2949    2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7300    1.1561   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3307   -0.3537   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -1.1673   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234    0.5875   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    1.2514    1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9989    1.0929    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3731    2.0067    0.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9774   -0.9463   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555    1.2831   -1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    1.8997   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    2.1469   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    0.6259   -2.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    0.5486    1.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    2.0992    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.4540    0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -0.6923    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0543   -1.1343    0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    1.7327    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4973    0.7735    2.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    2.3469   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646    1.7132   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3008    1.7722    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593    0.1830    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2810   -0.6055   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3334    0.8316   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
  4 23  1  0
 24 23  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  1
 46 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  1
 34 53  1  0
 54 53  1  6
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 57 59  1  0
 59 60  1  0
 24  2  1  0
 30 24  1  0
 54 32  1  0
 60 54  1  0
 21  3  1  0
 51 33  1  0
 21  6  1  0
 51 36  1  0
 18  7  1  0
 48 37  1  0
 16 10  1  0
 46 40  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  1
  3 65  1  6
  4 66  1  6
  5 67  1  0
  5 68  1  0
  6 69  1  6
  7 70  1  1
  8 71  1  0
  8 72  1  0
  9 73  1  0
  9 74  1  0
 11 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 17 80  1  0
 17 81  1  0
 17 82  1  0
 18 83  1  6
 19 84  1  0
 19 85  1  0
 20 86  1  0
 20 87  1  0
 22 88  1  0
 22 89  1  0
 22 90  1  0
 25 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 27 95  1  6
 28 96  1  0
 28 97  1  0
 28 98  1  0
 29 99  1  0
 29100  1  0
 31101  1  0
 31102  1  0
 31103  1  0
 32104  1  1
 33105  1  6
 34106  1  6
 35107  1  0
 35108  1  0
 36109  1  6
 37110  1  1
 38111  1  0
 38112  1  0
 39113  1  0
 39114  1  0
 41115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 47120  1  0
 47121  1  0
 47122  1  0
 48123  1  6
 49124  1  0
 49125  1  0
 50126  1  0
 50127  1  0
 52128  1  0
 52129  1  0
 52130  1  0
 55131  1  0
 55132  1  0
 56133  1  0
 56134  1  0
 57135  1  6
 58136  1  0
 58137  1  0
 58138  1  0
 59139  1  0
 59140  1  0
M  END


  Mrv1652309052205522D          

 60 70  0  0  1  0            999 V2000
   -1.8734   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490   -0.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0161   -0.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1499    0.7143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4170    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1697    0.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9933    0.5610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3636    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872    1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4642    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9175    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7411    0.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472   -0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -0.0803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9000   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4467   -0.1282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0764   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -0.2241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6459   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9655    0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    0.1014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6269   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9639   -0.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7780   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6727    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8586    0.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029   -1.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1272   -0.4786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8601   -0.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7263    0.7143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4592    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0460    0.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8696    0.5610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2399    1.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0635    1.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5168    0.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3404    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7937    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6173    0.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234   -0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5998   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1465   -0.0803    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7762   -0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3229   -0.1282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9526   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6757   -0.2241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2304   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9108    0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5405    0.1014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2493   -0.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4352   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9123   -0.1661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0982   -0.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2035    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0176    0.7395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
  4 23  1  1  0  0  0
 24 23  1  1  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 30  1  0  0  0  0
 32 31  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 37 48  1  0  0  0  0
 48 49  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 36 51  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  1  1  0  0  0
 34 53  1  1  0  0  0
 54 53  1  1  0  0  0
 32 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 54 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207317

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1.C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/2C27H40O3/c2*1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h2*13,16-17,20-24H,5-12,14-15H2,1-4H3/t2*16-,17+,20-,21+,22+,23+,24+,25+,26+,27-/m11/s1

> <INCHI_KEY>
UJBAHHKMONELJC-AAOGHTGRSA-N

> <FORMULA>
C54H80O6

> <MOLECULAR_WEIGHT>
825.228

> <EXACT_MASS>
824.595490296

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
49.98678209709203

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-17'-en-16'-one)

> <JCHEM_LOGP>
5.494551401999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08674899057194

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9809143508928844

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
119.21449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bis((1'S,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-17'-en-16'-one)

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.497  -2.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.265  -0.893   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.897  -0.186   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.146   1.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.778   2.040   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.317   0.958   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.854   1.047   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.545   2.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.083   2.513   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.929   1.226   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.466   1.316   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.313   0.029   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.850   0.119   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.621  -1.347   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.084  -1.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.238  -0.150   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.547  -1.526   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.700  -0.239   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.009  -1.616   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.472  -1.705   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.374  -0.418   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.206  -1.715   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.669   1.565   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.360   0.189   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.904  -1.252   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.423  -1.501   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.399  -0.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.919  -0.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.856   1.131   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.336   1.380   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.672  -2.416   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.904  -0.893   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.272  -0.186   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.023   1.333   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.391   2.040   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.486   0.958   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      24.023   1.047   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.714   2.423   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.252   2.513   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.098   1.226   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      28.635   1.316   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.482   0.029   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      31.019   0.119   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      28.790  -1.347   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.253  -1.437   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.407  -0.150   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.716  -1.526   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.869  -0.239   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.178  -1.616   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      22.641  -1.705   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.795  -0.418   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.963  -1.715   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      18.500   1.565   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.809   0.189   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.265  -1.252   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.746  -1.501   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.770  -0.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.250  -0.560   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.313   1.131   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      16.833   1.380   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4   21                                                  
CONECT    4    3    5   23                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   21                                                  
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16    7   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20    6    3   22                                             
CONECT   22   21                                                            
CONECT   23    4   24                                                       
CONECT   24   23    2   25   30                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   32                                                            
CONECT   32   31   33   54                                                  
CONECT   33   32   34   51                                                  
CONECT   34   33   35   53                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   51                                                  
CONECT   37   36   38   48                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   40   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   37   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   36   33   52                                             
CONECT   52   51                                                            
CONECT   53   34   54                                                       
CONECT   54   53   32   55   60                                             
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   54                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₀O₆

Average Mass

825.2280 Da

Monoisotopic Mass

824.59549 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1.C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

InChI Identifier

InChI=1S/2C27H40O3/c2*1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h2*13,16-17,20-24H,5-12,14-15H2,1-4H3/t2*16-,17+,20-,21+,22+,23+,24+,25+,26+,27-/m11/s1

InChI Key

UJBAHHKMONELJC-AAOGHTGRSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Spirostane skeleton
Oxosteroid
3-oxosteroid
3-oxo-delta-4-steroid
Steroid
Delta-4-steroid
Ketal
Cyclohexenone
Oxane
Tetrahydrofuran
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Not Available

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

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

139084248

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one) (NP0207317)

MOL for NP0207317 (bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one))

3D MOL for NP0207317 (bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one))

3D SDF for NP0207317 (bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one))

3D-SDF for NP0207317 (bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one))

PDB for NP0207317 (bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one))

3D PDB for NP0207317 (bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one))

SMILES for NP0207317 (bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one))

INCHI for NP0207317 (bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one))

Structure for NP0207317 (bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one))

3D Structure for NP0207317 (bis((1's,2r,2's,4's,5r,7's,8'r,9's,12's,13'r)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-17'-en-16'-one))