NP-MRD: Showing NP-Card for 4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one (NP0179877)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 18:08:36 UTC

Updated at

2022-09-03 18:08:37 UTC

NP-MRD ID

NP0179877

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one

Description

4-{11,13-Dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-2,5-dihydrofuran-2-one belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. 4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one is found in Digitalis lanata. 4-{11,13-Dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl}-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161503312D          

 48 54  0  0  0  0            999 V2000
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    4.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    5.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    6.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 27 48  1  0  0  0  0
 22 48  1  0  0  0  0
M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
    5.0820   -1.3168   -2.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905   -0.0502   -1.3009 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3625    0.1069   -1.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -0.4932   -0.5809 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6863   -1.4072   -1.2611 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331   -1.1800   -1.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2886   -0.9491   -2.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -0.3085   -2.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050   -1.2546   -1.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8378   -2.4243   -2.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291   -1.7683   -0.2793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7327   -2.8966    0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9482   -2.2091    0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872   -1.3958   -0.2473 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8039   -0.5912   -1.1288 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5358    0.8001   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    1.4637    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349    0.7878   -0.1107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4946    0.7319   -1.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0088    1.2455    0.8343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6598    2.5174    0.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4103    3.3954   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3467    4.5032   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3546    5.5081   -1.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2075    4.2212    0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8402    3.0112    1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9704    0.0550    0.7316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6803   -0.0673    1.9188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0864   -1.1599    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7156   -0.6195    0.4760 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3308   -0.3822    1.8171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -2.2874   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1535   -1.2793    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -0.3328    1.1220 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6865   -0.9831    2.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -0.0458    0.0943 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9644    1.1242    0.3243 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.9087    0.5581 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6189    1.4890    1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9341    1.2737    2.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9999    0.0658    3.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539   -1.0881    2.4301 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8772    1.1904    0.9994 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9918   -0.0747    0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3826    2.1122   -0.1191 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3008    2.0633   -1.1488 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717    1.5407   -0.6018 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2949    2.4842   -1.2761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -2.0304   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1886   -1.7804   -2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637   -1.0462   -2.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1592    0.7892   -1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    0.2525   -0.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -0.2630   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -1.9019   -3.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017   -0.2731   -3.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -0.0778   -3.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    0.6400   -1.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126   -3.1556   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -2.0009   -3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218   -2.8638   -2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620   -1.0462    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448   -3.6460   -0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1845   -3.3475    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -1.5401    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -2.9796    1.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240   -2.1578   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3416   -0.4978   -2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322    1.4417   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    0.8932   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6169    2.5533   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    1.3683    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5394    1.1680   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987   -0.3354   -1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9311    1.2942   -2.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6240    1.2491    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6130    3.3375   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4811    3.2448    2.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6548    2.2585    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6589    0.1812   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5208   -0.5847    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1992   -1.8659    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3815   -1.7288   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901   -1.1819    2.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -2.4306    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -3.2042   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481   -2.1817    0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4410   -1.5540    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.6010    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -1.3308    2.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9929   -0.8758    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5803   -0.1736    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2316    2.1559    2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3855    0.2742    3.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0313   -0.1144    3.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175   -1.7309    3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8959    1.5680    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991   -0.2036    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2168    3.1383    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910    2.3198   -2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3360    0.7711   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5432    2.5701   -2.2220 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 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  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  6
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  1
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 11 32  1  0
 36  2  1  0
 47 38  1  0
 32  6  1  0
 15  9  1  0
 30 18  1  0
 26 21  1  0
 30 14  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  6
  4 53  1  1
 33 87  1  0
 33 88  1  0
 34 89  1  1
 35 90  1  0
 36 91  1  6
 38 92  1  1
 40 93  1  1
 41 94  1  0
 41 95  1  0
 42 96  1  0
 43 97  1  1
 44 98  1  0
 45 99  1  1
 46100  1  0
 47101  1  6
 48102  1  0
  6 54  1  1
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
 10 59  1  0
 10 60  1  0
 10 61  1  0
 11 62  1  1
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  6
 15 68  1  6
 16 69  1  0
 16 70  1  0
 17 71  1  0
 17 72  1  0
 19 73  1  0
 19 74  1  0
 19 75  1  0
 20 76  1  1
 27 80  1  6
 28 81  1  0
 29 82  1  0
 29 83  1  0
 31 84  1  0
 22 77  1  0
 26 78  1  0
 26 79  1  0
 32 85  1  0
 32 86  1  0
M  END


  Mrv1533004161503312D          

 48 54  0  0  0  0            999 V2000
    9.4481    2.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117    2.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    2.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7602    3.5162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1041    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3844    3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8526    4.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0405    4.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5087    4.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6966    4.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1647    5.4083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7890    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2572    6.3295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6011    5.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    6.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1329    5.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450    5.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5607    0.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793   -2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -1.5420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  2  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
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 47  1  0  0  0  0
 27 48  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0179877

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(O)CC32O)C2=CC(=O)OC2)C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-20(33)7-9-34(3)27(17-10-25(39)44-15-17)23(38)13-35(21,34)43/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3

> <INCHI_KEY>
ZTPANAJOTNUCEO-UHFFFAOYSA-N

> <FORMULA>
C35H54O13

> <MOLECULAR_WEIGHT>
682.804

> <EXACT_MASS>
682.356441799

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.47199274650586

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{11,13-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.35

> <JCHEM_LOGP>
0.09167252233333549

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.195666111095093

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.831023775574384

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9014290478101277

> <JCHEM_POLAR_SURFACE_AREA>
204.82999999999996

> <JCHEM_REFRACTIVITY>
166.96170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{11,13-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      17.636   4.751   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.597   3.032   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.089   3.938   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.619   6.564   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.658   8.283   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.150   9.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.634   8.918   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.641  10.096   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.673  10.638   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.680  11.815   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      14.189  10.909   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.712  12.357   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.181   9.731   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.047   1.738   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   10   20                                                  
CONECT   20   19                                                            
CONECT   21    4   22                                                       
CONECT   22   21   23   48                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   31                                             
CONECT   26   25                                                            
CONECT   27   25   28   48                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   25   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   40                                             
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   30   34   41                                             
CONECT   41   40                                                            
CONECT   42   36   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   42                                                       
CONECT   48   27   22                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₃

Average Mass

682.8040 Da

Monoisotopic Mass

682.35644 Da

IUPAC Name

4-{11,13-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-2,5-dihydrofuran-2-one

Traditional Name

4-{11,13-dihydroxy-5-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1OC1OC(CO)C(O)C(O)C1O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(O)CC32O)C2=CC(=O)OC2)C1

InChI Identifier

InChI=1S/C35H54O13/c1-16-31(48-32-30(42)29(41)28(40)24(14-36)47-32)22(37)12-26(45-16)46-19-6-8-33(2)18(11-19)4-5-21-20(33)7-9-34(3)27(17-10-25(39)44-15-17)23(38)13-35(21,34)43/h10,16,18-24,26-32,36-38,40-43H,4-9,11-15H2,1-3H3

InChI Key

ZTPANAJOTNUCEO-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
Digitalis lanata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Lathyrane diterpenoid
Diterpenoid
Alpha-acyloxy ketone
Tertiary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	-0.35	ALOGPS
logP	0.092	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.83	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	204.83 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	166.96 m³·mol⁻¹	ChemAxon
Polarizability	74.47 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

12310220

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one (NP0179877)

MOL for NP0179877 (4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D MOL for NP0179877 (4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D SDF for NP0179877 (4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D-SDF for NP0179877 (4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

PDB for NP0179877 (4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D PDB for NP0179877 (4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

SMILES for NP0179877 (4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

INCHI for NP0179877 (4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

Structure for NP0179877 (4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)

3D Structure for NP0179877 (4-{2,3a-dihydroxy-7-[(4-hydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl}-5h-furan-2-one)