NP-MRD: Showing NP-Card for 3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0320384)

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Record Information

Version

2.0

Created at

2022-09-11 22:00:03 UTC

Updated at

2022-09-11 22:00:03 UTC

NP-MRD ID

NP0320384

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde

Description

7,11-Dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. 3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde is found in Erysimum canescens. 7,11-Dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241504402D          

 50 56  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898   -0.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004   -5.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277   -6.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519   -6.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7716   -7.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -6.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3959   -6.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1443   -5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9565   -5.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -3.1140    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 19 39  1  0  0  0  0
  6 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
M  END

     RDKit          3D

102108  0  0  0  0  0  0  0  0999 V2000
    6.0025    1.7644   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520    0.2447   -0.2941 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4807   -0.3656   -1.3997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -0.2573   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -0.9539    0.2108 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5036   -0.4104    1.3970 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9766    0.8144    2.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    1.1733    1.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811   -0.1200    1.5941 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9519   -0.6044    2.9166 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3200    0.1755    1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    0.5921    0.0994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4673    0.2778   -0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    1.3694   -0.2916 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1700    1.5699    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4607    2.2409    0.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3289    2.0901    1.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491    1.6436   -0.6254 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1600    0.7796   -0.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3763    1.2608   -0.6873 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2462    1.5614    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5881    0.4740    1.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0565    0.5243    1.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3571    1.6635    2.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2427   -0.8406    0.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0760   -1.8103    1.1121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4980   -0.9094   -0.9627 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8911   -2.0478   -1.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0182    0.3096   -1.6805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0557    1.0102   -2.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    0.8601   -1.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2935   -0.6327   -1.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6064   -1.3187   -2.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    1.3328   -1.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -0.0070   -1.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -1.2719   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871   -1.1331    0.5925 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2085   -2.4633    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -3.3317    1.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320   -0.4326    0.9809 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2655   -1.7788    0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    0.1348    1.9430 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    0.0103    1.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    0.1545   -0.3550 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3768   -0.8422   -1.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1651   -0.5027   -2.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819   -1.6781   -2.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -1.6459   -3.9278 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1881   -2.7653   -2.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3973   -2.3043   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    2.0581   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426    2.1664    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5639    2.1493   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862    0.1645   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602   -1.4151   -1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7024    0.7736   -1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -0.8264   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640   -1.9893    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3951   -1.2470    2.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8818    0.6746    3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5872    1.7285    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1011    1.8147    2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    1.7407    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.9233    3.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -0.6858    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    1.0124    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    1.7113   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    2.2730   -0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    2.2182    1.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652    0.6133    1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627    3.3233    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3403    1.1742    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5494    2.5236   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1962    2.2051   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0042    0.5559    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2951   -0.3923    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6806    0.5217    0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2686    2.4414    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1811   -1.1051    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8788   -1.8744    2.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6031   -1.0306   -1.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2442   -2.8473   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2634    0.0867   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8521    0.4091   -2.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    1.0009   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9404   -0.9456   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3617   -0.9270   -1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -0.8026   -2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    0.7143   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -0.3216   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -1.9403   -0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -1.8522   -1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -2.6719    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585   -2.3660    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9503   -0.5698    2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7179    1.1158    2.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8723    0.8007    1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5744   -1.0128    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1917    1.1816   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    0.5197   -2.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9690   -2.6869   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -2.8434   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
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 46100  1  0
 50101  1  0
 50102  1  0
M  END


  Mrv1533004241504402D          

 50 56  0  0  0  0            999 V2000
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   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004   -5.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277   -6.7860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519   -6.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7716   -7.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -6.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3959   -6.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1443   -5.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9565   -5.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565   -4.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -3.1140    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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 19 39  1  0  0  0  0
  6 40  1  0  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC3C(CCC4(O)CC(CCC34C=O)OC3CC(O)C(OC4OC(CO)C(O)C(O)C4O)C(CO)O3)C1(O)CCC2C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O15/c1-32-6-3-20-21(35(32,45)9-5-19(32)17-10-25(40)46-15-17)4-8-34(44)12-18(2-7-33(20,34)16-38)47-26-11-22(39)30(24(14-37)48-26)50-31-29(43)28(42)27(41)23(13-36)49-31/h10,16,18-24,26-31,36-37,39,41-45H,2-9,11-15H2,1H3

> <INCHI_KEY>
OUYLWBCGCVIONA-UHFFFAOYSA-N

> <FORMULA>
C35H52O15

> <MOLECULAR_WEIGHT>
712.786

> <EXACT_MASS>
712.330620974

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
74.09097285297163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,11-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
-1.19

> <JCHEM_LOGP>
-1.7726960656666666

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.196876036323552

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182631985273331

> <JCHEM_PKA_STRONGEST_BASIC>
0.26896009723761927

> <JCHEM_POLAR_SURFACE_AREA>
242.12999999999997

> <JCHEM_REFRACTIVITY>
169.23280000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,11-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.861  -0.987   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      19.810  -9.228   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      18.294  -9.499   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      17.771 -10.948   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.255 -11.219   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.732 -12.667   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.764 -12.125   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.240 -13.574   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      20.280 -11.854   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.272 -13.031   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.803 -10.406   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.301  -8.322   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.785  -8.593   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       5.210  -7.342   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.936  -8.206   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.886  -9.746   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       2.720  -7.261   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.243  -5.813   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   40   44                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   15                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    5    9   16                                             
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   12   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25   35                                                  
CONECT   35   34                                                            
CONECT   36   23   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   19                                                       
CONECT   40    6    2   41   42                                             
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    2   45                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₁₅

Average Mass

712.7860 Da

Monoisotopic Mass

712.33062 Da

IUPAC Name

7,11-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

Traditional Name

7,11-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4(O)CC(CCC34C=O)OC3CC(O)C(OC4OC(CO)C(O)C(O)C4O)C(CO)O3)C1(O)CCC2C1=CC(=O)OC1

InChI Identifier

InChI=1S/C35H52O15/c1-32-6-3-20-21(35(32,45)9-5-19(32)17-10-25(40)46-15-17)4-8-34(44)12-18(2-7-33(20,34)16-38)47-26-11-22(39)30(24(14-37)48-26)50-31-29(43)28(42)27(41)23(13-36)49-31/h10,16,18-24,26-31,36-37,39,41-45H,2-9,11-15H2,1H3

InChI Key

OUYLWBCGCVIONA-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
Erysimum canescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-oxosteroid
14-hydroxysteroid
5-hydroxysteroid
Oxosteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Lactone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Aldehyde
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
logP	-1.2	ALOGPS
logP	-1.8	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.23 m³·mol⁻¹	ChemAxon
Polarizability	74.09 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0320384)

MOL for NP0320384 (3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D MOL for NP0320384 (3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D SDF for NP0320384 (3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D-SDF for NP0320384 (3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

PDB for NP0320384 (3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D PDB for NP0320384 (3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

SMILES for NP0320384 (3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

INCHI for NP0320384 (3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

Structure for NP0320384 (3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D Structure for NP0320384 (3a,5a-dihydroxy-7-{[4-hydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)