NP-MRD: Showing NP-Card for 7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate (NP0214012)

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Record Information

Version

2.0

Created at

2022-09-05 13:11:27 UTC

Updated at

2022-09-05 13:11:27 UTC

NP-MRD ID

NP0214012

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

5-[(3,4-Dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl propanoate 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. 7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate is found in Cryptostegia grandiflora. 5-[(3,4-Dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-13-yl propanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161506552D          

 53 59  0  0  0  0            999 V2000
    2.4033    0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -0.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -0.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0630   -1.4167    0.0000 O   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
    3.5218   -1.2340    0.0000 C   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
    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
    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
    5.5171   -2.2259    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
    4.4247   -3.1470    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
    3.5330   -3.2587    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
    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
    9.0171   -3.0516    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
   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
   11.7049   -4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7974   -3.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0777   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458   -1.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1413   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0489   -4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5807   -5.1388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2368   -4.6533    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
   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
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 O   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  2  0  0  0  0
  3  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
  8 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
 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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 15 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
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 37 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 33 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END

     RDKit          3D

111117  0  0  0  0  0  0  0  0999 V2000
    9.3397   -2.8091   -1.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1931   -2.2133   -2.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9701   -0.8305   -2.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8007    0.0451   -2.5632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9398   -0.4979   -1.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062    0.8206   -0.8595 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4324    1.4005   -1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    1.6645    0.1919 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5682    3.0406    0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4367    1.0195    0.3921 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3084    1.7750   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    1.1717    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.0980    0.9243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1499   -0.8080    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7966   -1.3576   -0.0896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9397   -0.5669   -0.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -1.2266   -0.1382 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9259   -1.3465   -1.2471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -0.4465   -1.3548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6831   -0.7653   -2.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498   -0.4559   -0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1389   -1.0003   -0.6614 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2318   -0.1301   -0.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8330    0.1613   -1.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0266    0.8253   -1.6522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.7393    2.2650   -1.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8767    2.8448   -2.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0816    0.2227   -0.7832 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.6014    1.1296    0.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5429   -0.9875   -0.0968 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4164   -1.3354    0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1945   -0.6838    0.5195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3535    0.1710    1.5948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3452   -1.1872    0.9319 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2950   -2.5546    0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -0.6668    1.0397 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3964   -1.1787    2.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0450   -1.5080   -1.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4763   -1.2105   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -1.0244    0.1707 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0616   -2.3976    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4509   -0.4457    0.0638 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4464   -1.0777    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1136   -0.1220    1.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    1.1158    1.2867 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8544    2.1504    2.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0094    0.8672    0.6412 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0648    1.8599    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1907    1.6292    1.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9358    2.8654    1.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0672    2.9825    2.3629 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    3.8836    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0701    3.3096    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779   -3.6425   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1303   -3.2408   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8136   -2.0713   -1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219   -2.1356   -3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584   -2.7865   -2.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073    1.4331   -1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6099    2.4006   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    0.8290   -1.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4852    3.4722   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    1.0788    1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    2.8055    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452    1.9667   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3518    1.8546    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088    0.9713   -0.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.1316    1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -0.0956    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0517   -1.6176    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.3672    0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759   -2.2826    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527    0.5921   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9566   -0.9861   -3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2392   -1.7102   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3687    0.0502   -2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1598    0.5846    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8080    0.7997   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4709    0.9718   -2.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2231    2.2371   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6869    2.8384   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4987    3.6910   -1.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9370   -0.1024   -1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2905    1.6627   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4684   -1.8656   -0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7228   -2.2649    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7869   -1.6389    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4275   -0.3678    2.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8377   -0.8891    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6677   -3.0588    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    0.4253    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0716   -2.5477   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3996   -0.8590   -2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130   -2.0081   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -0.2800   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -2.8880    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -2.3446    1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8589   -3.0426    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153   -0.6735   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -1.8350    1.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -1.6758    0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9993   -0.6685    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    0.1381    2.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    3.0861    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9169    2.2894    2.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696    1.7584    3.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3982   -0.1318    1.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4807    0.6633    2.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1478    3.8345    0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1731    3.3648   -0.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 47  6  1  0
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 38 93  1  0
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 39 96  1  0
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 41 98  1  0
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 42100  1  6
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 43102  1  0
 44103  1  0
 44104  1  0
 46105  1  0
 46106  1  0
 46107  1  0
 47108  1  1
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 53110  1  0
 53111  1  0
 17 72  1  1
 19 73  1  6
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 23 78  1  1
 25 79  1  6
 26 80  1  0
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 27 82  1  0
 28 83  1  6
 29 84  1  0
 30 85  1  6
 31 86  1  0
 32 87  1  1
 33 88  1  0
 34 89  1  1
 35 90  1  0
 36 91  1  1
 37 92  1  0
M  END


  Mrv1533004161506552D          

 53 59  0  0  0  0            999 V2000
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    3.5330   -3.2587    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
    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
    9.0171   -3.0516    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
   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
   11.7049   -4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7974   -3.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0777   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5458   -1.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3292   -3.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1413   -3.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0489   -4.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2368   -4.6533    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
   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
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3898   -1.3546    0.0000 O   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  2  0  0  0  0
  3  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
  8 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
 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
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 15 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
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  1  0  0  0  0
 37 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 33 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214012

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)OC1CC2(O)C3CCC4CC(CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1)OC1OC(C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O15/c1-5-25(40)51-23-14-38(47)22-7-6-19-13-20(8-10-36(19,3)21(22)9-11-37(38,4)27(23)18-12-26(41)48-16-18)50-34-32(46)30(44)33(17(2)49-34)53-35-31(45)29(43)28(42)24(15-39)52-35/h12,17,19-24,27-35,39,42-47H,5-11,13-16H2,1-4H3

> <INCHI_KEY>
XRXCJPMZYAWJHD-UHFFFAOYSA-N

> <FORMULA>
C38H58O15

> <MOLECULAR_WEIGHT>
754.867

> <EXACT_MASS>
754.377571168

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.45125452319002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.3326957166666667

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.938156899848572

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.819471836393047

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652577543

> <JCHEM_POLAR_SURFACE_AREA>
231.12999999999997

> <JCHEM_REFRACTIVITY>
182.25080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.21e-01 g/l

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

> <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       4.486   1.380   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.757  -0.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.580  -1.129   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.132  -0.605   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.210  -7.342   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.936  -8.206   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.886  -9.746   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.720  -7.261   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.243  -5.813   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.301  -8.322   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      21.849  -7.509   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      23.888  -5.789   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.412  -4.341   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      23.419  -3.164   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      24.881  -6.967   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      26.397  -6.696   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      24.358  -8.415   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      25.351  -9.592   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      22.842  -8.686   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.394  -2.529   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   23                                             
CONECT    9    8                                                            
CONECT   10    8   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   10   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    8   24   25                                             
CONECT   24   23                                                            
CONECT   25   23    6   26                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   26                                                       
CONECT   32   15   33                                                       
CONECT   33   32   34   52                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   50                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   37   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   33   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Value	Source
5-[(3,4-Dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0,.0,]heptadecan-13-yl propanoic acid	Generator
5-[(3,4-Dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-13-yl propanoic acid	Generator

Chemical Formula

C₃₈H₅₈O₁₅

Average Mass

754.8670 Da

Monoisotopic Mass

754.37757 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC(=O)OC1CC2(O)C3CCC4CC(CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1)OC1OC(C)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C38H58O15/c1-5-25(40)51-23-14-38(47)22-7-6-19-13-20(8-10-36(19,3)21(22)9-11-37(38,4)27(23)18-12-26(41)48-16-18)50-34-32(46)30(44)33(17(2)49-34)53-35-31(45)29(43)28(42)24(15-39)52-35/h12,17,19-24,27-35,39,42-47H,5-11,13-16H2,1-4H3

InChI Key

XRXCJPMZYAWJHD-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
Cryptostegia grandiflora	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
Steroid ester
14-hydroxysteroid
Hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Dicarboxylic acid or derivatives
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Lactone
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
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
logP	-0.04	ALOGPS
logP	0.33	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.82	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	231.13 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	182.25 m³·mol⁻¹	ChemAxon
Polarizability	80.45 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 7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate (NP0214012)

MOL for NP0214012 (7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate)

3D MOL for NP0214012 (7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate)

3D SDF for NP0214012 (7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate)

3D-SDF for NP0214012 (7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate)

PDB for NP0214012 (7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate)

3D PDB for NP0214012 (7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate)

SMILES for NP0214012 (7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate)

INCHI for NP0214012 (7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate)

Structure for NP0214012 (7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate)

3D Structure for NP0214012 (7-[(3,4-dihydroxy-6-methyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2h-furan-3-yl)-tetradecahydrocyclopenta[a]phenanthren-2-yl propanoate)