NP-MRD: Showing NP-Card for 4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one (NP0249794)

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Record Information

Version

2.0

Created at

2022-09-07 12:27:23 UTC

Updated at

2022-09-07 12:27:24 UTC

NP-MRD ID

NP0249794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one

Description

4-(5-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-11,17-dihydroxy-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 cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. 4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one is found in Ornithogalum umbellatum. 4-(5-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-11,17-dihydroxy-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


  Mrv1533004251508322D          

 49 55  0  0  0  0            999 V2000
   11.0723    2.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966    3.9518    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
    8.1041    3.0307    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
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    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
    7.2632    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
    4.2663   -1.2846    0.0000 O   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
    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
    7.0117    2.1096    0.0000 O   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 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
    9.4769    4.7278    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
   10.2890    4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693    5.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    4.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329    4.3875    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  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
  7  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
 15 16  1  0  0  0  0
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 16 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
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 21 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 18 39  1  0  0  0  0
 13 39  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 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
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
    9.3284   -1.6126    1.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5351   -1.1914    0.0670 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3379   -0.8371   -0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798    0.1740    0.1921 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4807    0.3958   -0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3743    0.0014    0.2470 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5716   -1.0954   -0.4183 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3184   -2.2023   -0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7661   -2.5531    0.2340 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4442   -0.4555    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314   -0.2480    0.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3763   -1.5387    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8369   -1.4736    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5548   -0.3529    0.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4533   -0.7206    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.2890    0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9707   -0.1233    1.4708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7074    1.0441    2.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778   -0.0308    1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6913    0.5122   -0.2950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2533    1.9152   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7318   -0.2699   -1.0746 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8048   -0.8339   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857   -2.1170   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1998   -2.2795    0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7461   -3.3846    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6045   -1.0414    1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7567   -0.0921    0.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9539   -1.3302   -1.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6576   -0.6184   -2.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5685    0.5987   -1.2977 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7550    1.7177   -2.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9639    1.5757   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3537    0.8366    1.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1526    1.9251   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    3.1031   -0.3313 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    1.3731    0.3781 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9795    2.5526   -0.1074 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8885    1.2286   -0.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7134    1.4725   -1.6960 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5537   -0.0890   -0.0603 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7324   -0.4392    1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9192    0.4535   -1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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  5  6  1  0
  6 41  1  0
 41 42  1  0
 42 43  1  0
 41 40  1  0
 40 11  1  0
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 12 13  1  0
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 15 16  1  0
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 24 25  1  0
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 26 27  1  0
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  9 10  1  0
  9  7  1  0
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  4 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
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  7  6  1  0
 39 13  1  0
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 30 25  1  0
 33 35  1  0
  1 50  1  0
  1 51  1  0
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  2 53  1  6
  4 54  1  1
  6 55  1  1
 41 94  1  1
 42 95  1  0
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 11 60  1  6
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 14 62  1  0
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 15 64  1  0
 15 65  1  0
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 17 67  1  0
 17 68  1  0
 38 91  1  1
 37 89  1  0
 37 90  1  0
 36 87  1  0
 36 88  1  0
 35 86  1  1
 18 69  1  6
 19 70  1  1
 20 71  1  0
 21 72  1  0
 21 73  1  0
 23 74  1  0
 23 75  1  0
 23 76  1  0
 24 77  1  6
 31 81  1  0
 31 82  1  0
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 32 84  1  0
 34 85  1  0
 26 78  1  0
 30 79  1  0
 30 80  1  0
 39 92  1  0
 39 93  1  0
  9 58  1  1
 10 59  1  0
  7 56  1  6
  8 57  1  0
 44 98  1  1
 45 99  1  0
 46100  1  1
 47101  1  0
 48102  1  1
 49103  1  0
M  END


  Mrv1533004251508322D          

 49 55  0  0  0  0            999 V2000
   11.0723    2.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5405    3.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7284    3.3211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966    3.9518    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
    8.1041    3.0307    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
    9.4481    2.5452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875    0.9934    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
    7.2632    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
    4.2663   -1.2846    0.0000 O   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
    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
    7.0117    2.1096    0.0000 O   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 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
    9.4769    4.7278    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
   10.2890    4.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5693    5.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8208    4.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6329    4.3875    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  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
  7  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 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
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 21 31  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 18 39  1  0  0  0  0
 13 39  1  0  0  0  0
 11 40  1  0  0  0  0
 40 41  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  4 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
  2 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249794

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(CO)OC(OC3CCC4(C)C(CCC5C4C(O)CC4(C)C(CCC54O)C4=CC(=O)OC4)C3)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O14/c1-15-25(39)26(40)28(42)31(46-15)49-30-22(13-36)48-32(29(43)27(30)41)47-18-6-8-33(2)17(11-18)4-5-20-24(33)21(37)12-34(3)19(7-9-35(20,34)44)16-10-23(38)45-14-16/h10,15,17-22,24-32,36-37,39-44H,4-9,11-14H2,1-3H3

> <INCHI_KEY>
GXOHGBLOKBZHQO-UHFFFAOYSA-N

> <FORMULA>
C35H54O14

> <MOLECULAR_WEIGHT>
698.803

> <EXACT_MASS>
698.351356419

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.24846138236992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-11,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-0.736171534666665

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.944444498121305

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.181443465892494

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813780575645303

> <JCHEM_POLAR_SURFACE_AREA>
225.05999999999995

> <JCHEM_REFRACTIVITY>
168.516

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-11,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      20.668   5.293   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.676   6.471   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      18.160   6.199   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      17.167   7.377   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.651   7.106   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.128   5.657   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.120   4.480   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.636   4.751   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.597   3.032   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.590   1.854   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.081   2.761   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.355   2.629   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.978  -1.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.406  -2.959   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.131  -3.824   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.081  -5.363   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.084  -2.878   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.439  -1.430   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.089   3.938   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.612   5.386   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.619   6.564   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.142   8.012   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      17.690   8.825   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.697  10.002   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      19.206   9.096   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      19.729  10.545   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      20.199   7.919   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      21.715   8.190   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   44                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   41                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   40                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   22                                             
CONECT   17   16                                                            
CONECT   18   16   19   39                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   16   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   31                                             
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   21   26   32                                             
CONECT   32   31                                                            
CONECT   33   28   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   33                                                       
CONECT   39   18   13                                                       
CONECT   40   11   41                                                       
CONECT   41   40    6   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44    4   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    2   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₄

Average Mass

698.8030 Da

Monoisotopic Mass

698.35136 Da

IUPAC Name

4-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-11,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-2,5-dihydrofuran-2-one

Traditional Name

4-(5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-11,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(CO)OC(OC3CCC4(C)C(CCC5C4C(O)CC4(C)C(CCC54O)C4=CC(=O)OC4)C3)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C35H54O14/c1-15-25(39)26(40)28(42)31(46-15)49-30-22(13-36)48-32(29(43)27(30)41)47-18-6-8-33(2)17(11-18)4-5-20-24(33)21(37)12-34(3)19(7-9-35(20,34)44)16-10-23(38)45-14-16/h10,15,17-22,24-32,36-37,39-44H,4-9,11-14H2,1-3H3

InChI Key

GXOHGBLOKBZHQO-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
Ornithogalum umbellatum	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
14-hydroxysteroid
Hydroxysteroid
11-hydroxysteroid
Disaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Oxane
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Dihydrofuran
Secondary alcohol
Carboxylic acid ester
Lactone
Acetal
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.99	ALOGPS
logP	-0.74	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	225.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	168.52 m³·mol⁻¹	ChemAxon
Polarizability	74.25 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 4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one (NP0249794)

MOL for NP0249794 (4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D MOL for NP0249794 (4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D SDF for NP0249794 (4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D-SDF for NP0249794 (4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

PDB for NP0249794 (4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D PDB for NP0249794 (4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

SMILES for NP0249794 (4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

INCHI for NP0249794 (4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

Structure for NP0249794 (4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)

3D Structure for NP0249794 (4-(7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3a,10-dihydroxy-9a,11a-dimethyl-tetradecahydrocyclopenta[a]phenanthren-1-yl)-5h-furan-2-one)