NP-MRD: Showing NP-Card for methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate (NP0180972)

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Record Information

Version

2.0

Created at

2022-09-03 19:24:53 UTC

Updated at

2022-09-03 19:24:53 UTC

NP-MRD ID

NP0180972

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate

Description

Methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoate belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate is found in Alnus pendula. Based on a literature review very few articles have been published on methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221242D          

 50 53  0  0  0  0            999 V2000
    5.1521    0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137   -3.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -3.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -4.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -4.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -3.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -3.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -4.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -2.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -3.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 31 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END

     RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
    5.5744   -2.5438   -0.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266   -1.2269   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744   -0.5159   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.4907   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647    1.2721   -1.2018 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7211    1.9250   -2.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877    2.2542   -0.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    0.4135   -1.7529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9394    0.9891   -2.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1059   -0.1365   -2.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306   -1.2306   -1.9335 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3453   -2.0469   -2.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248   -0.3572   -0.8596 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0980    0.3569   -0.1940 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2576    1.3426    0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5142    2.4734    0.6588 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1281    3.6717    0.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7961    4.6884    0.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0515    5.9677   -0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    5.8798   -1.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    4.9252    1.4402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7294    5.7294    1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2000    3.6340    1.9938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6560    3.8302    3.2949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518    2.6525    2.0650 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0072    3.3183    2.7925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654    2.8295    3.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490    3.6752    4.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852    1.7489    4.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -0.7467    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -1.7583   -0.1844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9457   -1.5861   -0.2396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3957   -0.1179    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -2.2836    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669   -3.7174    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -4.1515    2.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6430   -4.2704    2.1271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -4.4207    3.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -4.8252    4.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5571   -1.8610   -1.5590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0024   -1.8888   -1.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160   -0.7724   -2.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -3.0001   -1.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368   -2.9711   -2.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -2.5501   -2.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7193   -2.1533   -1.4111 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0817   -3.4447   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7959   -0.5712    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    0.3722    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7677    0.1605   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2124   -3.1286    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043   -3.0360   -0.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -1.2333   -1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869   -0.0140   -1.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7884    1.2544   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4753    0.0353    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2567    2.8725   -2.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    1.2362   -3.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609    2.1389   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    2.2946    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4845   -0.3659   -2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.9267   -2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    1.1919   -3.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015   -0.4750   -3.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266    0.2097   -2.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -1.5627   -3.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -3.0063   -3.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214   -2.3554   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5640   -1.0187   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8700    0.7649   -0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    2.3947   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    4.5155   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    6.2636    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8265    6.7752   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526    4.9214   -1.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    5.4228    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    5.8605    1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9813    3.2049    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607    3.8024    3.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3327    1.7132    2.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2372    4.4290    5.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    4.2905    3.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3928    3.0787    5.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579   -1.1822    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369   -0.3054    1.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -2.6614    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715    0.2048    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -0.1666    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837    0.5480   -0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2915   -1.8048    1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -1.9225    0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9597   -4.2881    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -4.1357    1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0338   -3.9719    5.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6467   -5.0501    5.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0548   -5.7242    4.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1782   -0.9254   -2.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6844   -0.6929   -2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    0.1172   -2.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7879   -2.9672   -2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048   -4.0054   -1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3748   -2.8971   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4560   -2.9672   -3.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511   -3.9765   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0799   -3.4273   -3.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411   -4.2354   -1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942   -3.8905   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932   -3.2096   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752   -1.4066    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    0.2537    2.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0591    0.1768    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6583    1.4415    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4686    1.2292   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7717    0.0044    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6196   -0.2715   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
 39 38  1  0
 38 36  1  0
 36 37  2  0
 36 35  1  0
 35 34  1  0
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 40 44  1  0
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 46 47  1  1
 46 31  1  0
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 30 14  1  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
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 18 21  1  0
 21 22  1  0
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 25 26  1  0
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 27 29  2  0
 14 13  1  0
 13  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
  8  5  1  0
  5  6  1  0
  5  7  1  1
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 48  1  0
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 48 50  1  0
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 41 43  1  0
 41 42  2  3
 31 32  1  0
 25 16  1  0
 11 13  1  0
 11 46  1  0
 39 94  1  0
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 33 89  1  0
 40 97  1  6
 44103  1  0
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 45106  1  0
 47107  1  0
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 31 86  1  1
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 14 70  1  6
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 18 72  1  6
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 20 75  1  0
 21 76  1  1
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 24 79  1  0
 25 80  1  1
 28 81  1  0
 28 82  1  0
 28 83  1  0
 13 69  1  1
  8 61  1  6
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 10 65  1  0
 12 66  1  0
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 12 68  1  0
  6 57  1  0
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  3 53  1  0
  3 54  1  0
  1 51  1  0
  1 52  1  0
 48110  1  0
 49111  1  0
 49112  1  0
 49113  1  0
 50114  1  0
 50115  1  0
 50116  1  0
 43100  1  0
 43101  1  0
 43102  1  0
 42 98  1  0
 42 99  1  0
M  END


  Mrv1652309032221242D          

 50 53  0  0  0  0            999 V2000
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    5.7821   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6358   -0.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8596   -1.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295   -0.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622    0.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047    1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -2.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137   -3.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -3.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -3.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -4.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321   -4.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7121   -3.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467   -3.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713   -3.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567   -4.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1491   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4930   -1.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -1.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465   -2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8302   -2.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -3.0293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1101    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347    0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3247   -0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7046    1.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1884   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 14 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 31 46  1  0  0  0  0
 11 46  1  0  0  0  0
 46 47  1  0  0  0  0
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180972

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CCC1(C)C(CCC2(C)C1CC(OC1OC(CO)C(O)C(O)C1OC(C)=O)C1C(CCC21C)C(C)(O)CCC(=C)C(C)C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C40H66O10/c1-22(2)24(5)12-19-40(10,46)27-14-18-39(9)32(27)28(49-36-35(48-25(6)42)34(45)33(44)29(21-41)50-36)20-30-37(7,16-15-31(43)47-11)26(23(3)4)13-17-38(30,39)8/h22,26-30,32-36,41,44-46H,3,5,12-21H2,1-2,4,6-11H3

> <INCHI_KEY>
PTFFBPRBQTUHHV-UHFFFAOYSA-N

> <FORMULA>
C40H66O10

> <MOLECULAR_WEIGHT>
706.958

> <EXACT_MASS>
706.465598325

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
78.81872896723425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoate

> <JCHEM_LOGP>
4.864245330999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.949851347194926

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69198241323813

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9013188382363584

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
188.90140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       9.617   0.967   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.793  -0.027   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.520  -1.543   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.071  -2.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.895  -1.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.901  -2.246   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.889   0.106   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.719  -0.076   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.832   1.460   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.406   2.042   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.412   0.866   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.742   2.253   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.223  -0.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.495  -1.800   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.307  -3.109   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.579  -4.466   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.040  -4.514   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.312  -5.871   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.772  -5.919   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.044  -7.276   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.123  -7.180   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.395  -8.537   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.662  -7.132   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.473  -8.441   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.390  -5.775   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.929  -5.727   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.741  -7.036   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.280  -6.988   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.013  -8.393   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.956  -1.848   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.145  -0.539   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.606  -0.587   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.824  -1.159   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.920  -2.095   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.228  -3.121   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.087  -4.628   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.550  -5.110   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -1.061  -5.655   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.747  -7.162   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.206   0.722   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.745   0.674   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.556   1.983   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.473  -0.683   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.522   2.079   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.062   2.127   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.873   0.818   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.146   2.334   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.242   0.494   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.515   2.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.418  -0.500   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13   46                                             
CONECT   12   11                                                            
CONECT   13   11    8   14                                                  
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   14   31                                                       
CONECT   31   30   32   46                                                  
CONECT   32   31   33   34   40                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   32   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   31   11   47                                             
CONECT   47   46                                                            
CONECT   48    2   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Value	Source
Methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl)propanoic acid	Generator

Chemical Formula

C₄₀H₆₆O₁₀

Average Mass

706.9580 Da

Monoisotopic Mass

706.46560 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)CCC1(C)C(CCC2(C)C1CC(OC1OC(CO)C(O)C(O)C1OC(C)=O)C1C(CCC21C)C(C)(O)CCC(=C)C(C)C)C(C)=C

InChI Identifier

InChI=1S/C40H66O10/c1-22(2)24(5)12-19-40(10,46)27-14-18-39(9)32(27)28(49-36-35(48-25(6)42)34(45)33(44)29(21-41)50-36)20-30-37(7,16-15-31(43)47-11)26(23(3)4)13-17-38(30,39)8/h22,26-30,32-36,41,44-46H,3,5,12-21H2,1-2,4,6-11H3

InChI Key

PTFFBPRBQTUHHV-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
Alnus pendula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Monosaccharide
Oxane
Methyl ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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

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

162940565

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate (NP0180972)

MOL for NP0180972 (methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate)

3D MOL for NP0180972 (methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate)

3D SDF for NP0180972 (methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate)

3D-SDF for NP0180972 (methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate)

PDB for NP0180972 (methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate)

3D PDB for NP0180972 (methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate)

SMILES for NP0180972 (methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate)

INCHI for NP0180972 (methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate)

Structure for NP0180972 (methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate)

3D Structure for NP0180972 (methyl 3-(4-{[3-(acetyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-(2-hydroxy-6-methyl-5-methylideneheptan-2-yl)-6,9a,9b-trimethyl-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl)propanoate)