NP-MRD: Showing NP-Card for 7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0197472)

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Record Information

Version

2.0

Created at

2022-09-04 15:44:51 UTC

Updated at

2022-09-04 15:44:51 UTC

NP-MRD ID

NP0197472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

5-{[3,4-Dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-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. 7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde is found in Convallaria keiskei. Based on a literature review very few articles have been published on 5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecane-2-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217442D          

 51 57  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
    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 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 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
   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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   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
    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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 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
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  6 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
M  END

     RDKit          3D

103109  0  0  0  0  0  0  0  0999 V2000
    6.8892   -2.1511   -1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6919   -0.7401   -0.6278 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1731    0.1232   -1.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6842   -0.0867   -1.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.0854   -0.6749 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3705   -0.9306    0.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9068   -2.2818   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -2.2760    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.2927   -0.9436 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2181   -1.7957   -2.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -1.2193   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    0.1021   -0.9679 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4984   -0.0631   -1.6167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    0.1818   -0.9026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4552   -0.9037   -0.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3664   -0.8216    0.2347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3689   -1.9811    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594   -1.9044   -1.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086    0.4748    0.4804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2912    0.5030   -0.0605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2728    0.7679    0.8510 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8309    2.0547    0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3124    2.4391    1.9175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8782    3.8429    1.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3308    4.1133    3.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3303    1.5248    2.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6491    1.8767    2.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970    0.0612    2.2650 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.3072   -0.6207    2.3562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4194   -0.1864    0.9081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4100    0.1237   -0.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203    1.6918   -0.0950 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2548    2.6834   -0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    1.3409   -1.3228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3671    0.9023   -2.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782    1.1889   -1.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.8958   -1.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    0.0684   -0.7652 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9236    0.6337    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554    1.8414    0.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959   -0.7214    0.6041 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9699    0.5427    1.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5350   -1.6700    1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862   -1.3309    1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9469   -0.3132    0.0505 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1935   -0.4222   -0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578   -0.8164   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9071   -0.7207   -2.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894   -1.0200   -3.2206 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5013   -0.2462   -1.0299 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5091   -0.0175   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2837   -2.9092   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6971   -2.2031   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9348   -2.4859   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -0.1937   -2.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    1.2084   -1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -1.0247   -2.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679    0.7249   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    1.0849   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149   -0.6482    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2426   -3.0909    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -2.4850   -1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9548   -3.2550   -0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123   -1.9061    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8262   -2.6774   -2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -1.9300   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -1.7316    0.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    0.4446    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768    0.4416    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -1.0788    1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9920   -2.0391    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7067   -2.8905    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9519   -2.3219   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1581    0.6650    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7964    0.8282    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4172    2.4564    2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0393    4.5373    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6895    3.9416    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7103    3.6311    3.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2487    1.6496    3.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4126   -0.4019    3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9275    2.2473   -1.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4261    2.1538   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0034    1.4319   -2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9711    1.2874    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819   -2.7207    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454   -1.3443    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5097   -2.2554    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743   -0.7949    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    0.7158    0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806   -1.1727   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
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 36 90  1  0
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 39 94  1  0
 14 69  1  1
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 30 84  1  1
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 34 88  1  6
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 42 95  1  0
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 43 97  1  0
 44 98  1  0
 44 99  1  0
 45100  1  1
 47101  1  0
 51102  1  0
 51103  1  0
M  END


  Mrv1652309042217442D          

 51 57  0  0  0  0            999 V2000
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    9.8004   -5.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   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 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 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
 22 23  1  0  0  0  0
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 23 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
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 12 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  5 38  1  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  6 41  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC3C(CCC4(O)CC(CCC34C=O)OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C1(O)CCC2C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O16/c1-32-6-3-19-20(35(32,46)9-5-18(32)16-10-23(39)47-14-16)4-8-34(45)11-17(2-7-33(19,34)15-38)48-30-28(44)26(42)29(22(13-37)50-30)51-31-27(43)25(41)24(40)21(12-36)49-31/h10,15,17-22,24-31,36-37,40-46H,2-9,11-14H2,1H3

> <INCHI_KEY>
NZPWRWSGKDSPLI-UHFFFAOYSA-N

> <FORMULA>
C35H52O16

> <MOLECULAR_WEIGHT>
728.785

> <EXACT_MASS>
728.325535594

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.64517630569902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_LOGP>
-2.6733341286666676

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.938734081036085

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826285728263235

> <JCHEM_PKA_STRONGEST_BASIC>
0.26896009723720316

> <JCHEM_POLAR_SURFACE_AREA>
262.35999999999996

> <JCHEM_REFRACTIVITY>
170.7435000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         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  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      19.810  -9.228   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      18.294  -9.499   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      17.771 -10.948   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.255 -11.219   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      15.732 -12.667   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      18.764 -12.125   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.240 -13.574   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.280 -11.854   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.272 -13.031   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      20.803 -10.406   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.210  -7.342   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.936  -8.206   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.886  -9.746   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.720  -7.261   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.243  -5.813   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   41   45                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   38                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   36                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   34                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   19   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   14   35                                                  
CONECT   35   34                                                            
CONECT   36   12   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    5    9   39                                             
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41    6    2   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    2   46                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   46                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₂O₁₆

Average Mass

728.7850 Da

Monoisotopic Mass

728.32554 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4(O)CC(CCC34C=O)OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C1(O)CCC2C1=CC(=O)OC1

InChI Identifier

InChI=1S/C35H52O16/c1-32-6-3-19-20(35(32,46)9-5-18(32)16-10-23(39)47-14-16)4-8-34(45)11-17(2-7-33(19,34)15-38)48-30-28(44)26(42)29(22(13-37)50-30)51-31-27(43)25(41)24(40)21(12-36)49-31/h10,15,17-22,24-31,36-37,40-46H,2-9,11-14H2,1H3

InChI Key

NZPWRWSGKDSPLI-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
Convallaria keiskei	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

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

162920973

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-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0197472)

MOL for NP0197472 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D MOL for NP0197472 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D SDF for NP0197472 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D-SDF for NP0197472 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

PDB for NP0197472 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D PDB for NP0197472 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

SMILES for NP0197472 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

INCHI for NP0197472 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

Structure for NP0197472 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D Structure for NP0197472 (7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3a,5a-dihydroxy-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)