NP-MRD: Showing NP-Card for 7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate (NP0191229)

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Record Information

Version

2.0

Created at

2022-09-04 08:06:53 UTC

Updated at

2022-09-04 08:06:54 UTC

NP-MRD ID

NP0191229

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate

Description

7,7,12,16-Tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-yl acetate belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety. 7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate is found in Astragalus eremophilus. 7,7,12,16-Tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-14-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241511442D          

 77 85  0  0  0  0            999 V2000
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2773    2.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7837    3.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    2.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1073    3.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7291    2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4055    1.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7163    0.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5882    1.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0819    0.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0042    4.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1619    4.5837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    5.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3574    5.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465    6.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2292    6.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9183    7.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7229    6.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9056    6.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0338    5.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    4.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123   -0.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8077   -2.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -2.9102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -3.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638   -1.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -1.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    2.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -0.2127    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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
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 49 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 35 58  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 30 61  1  0  0  0  0
 33 61  1  0  0  0  0
 61 62  1  0  0  0  0
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 64 72  1  0  0  0  0
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 31 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
M  END

     RDKit          3D

169177  0  0  0  0  0  0  0  0999 V2000
   -3.3434   -4.0145   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -2.7490   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8265   -2.4635   -2.9245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014   -1.8541   -0.8703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -0.6465   -1.2740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0033   -0.9622   -1.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5290    0.3849   -0.9016 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4065    1.1223   -2.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460    0.5407   -0.5785 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5635   -0.0087    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -0.0690    0.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5983   -0.9481    1.1256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -2.2579    0.6557 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7139   -2.9595    1.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792   -4.2387    1.7374 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7981   -5.0390    1.9755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7662   -4.8747    0.5594 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8952   -6.2555    0.7172 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1391   -4.2583    0.4260 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6634   -4.3387   -0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0388   -2.7962    0.8367 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4811   -2.6541    2.1608 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221    1.2973    0.1116 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5001    1.6810    1.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6288    0.6923    1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9594    3.4348   -0.9414 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8616    4.4626   -1.3885 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.0952    3.7905   -2.7619 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    4.0385    1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    3.7423    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6578    2.3836   -0.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1175    2.4460   -1.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    2.0250   -0.5584 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2189    2.8451    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2083    2.4979   -0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3645    0.5471    1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702    0.5533   -0.5239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0022    0.7063    0.3039 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.1028   -2.4345   -3.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9592   -1.8090   -4.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1822   -1.6091   -5.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1378   -2.7045   -4.6280 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3183   -1.9659   -4.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2026   -3.6875   -3.4861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2241   -4.6620   -3.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9614   -2.9358   -2.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241511442D          

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    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7271    1.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5392    1.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711    2.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226    3.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786    3.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    4.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    2.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072    1.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    0.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0217   -0.2127    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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 35 58  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 30 61  1  0  0  0  0
 33 61  1  0  0  0  0
 61 62  1  0  0  0  0
 53 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 64 72  1  0  0  0  0
 72 73  1  0  0  0  0
 31 74  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191229

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC(OC1OC(C)C(O)C(O)C1O)C(C)(C)OC1OCC(O)C(O)C1O)C1C(CC2(C)C3CC(OC4OC(C)C(O)C(O)C4O)C4C5(CC35CCC12C)CCC(OC1OC(C)C(O)C(O)C1O)C4(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C55H92O22/c1-22(12-13-32(76-49-44(68)40(64)36(60)25(4)72-49)51(8,9)77-46-41(65)37(61)27(57)20-69-46)33-29(73-26(5)56)19-53(11)30-18-28(74-47-42(66)38(62)34(58)23(2)70-47)45-50(6,7)31(75-48-43(67)39(63)35(59)24(3)71-48)14-15-55(45)21-54(30,55)17-16-52(33,53)10/h22-25,27-49,57-68H,12-21H2,1-11H3

> <INCHI_KEY>
LAFGVRPFIMOUHE-UHFFFAOYSA-N

> <FORMULA>
C55H92O22

> <MOLECULAR_WEIGHT>
1105.319

> <EXACT_MASS>
1104.608024602

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
118.55111175067368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.08145835566666554

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.098184823124965

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.678930250628

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726925048104366

> <JCHEM_POLAR_SURFACE_AREA>
342.9

> <JCHEM_REFRACTIVITY>
265.77690000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      15.792   4.698   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      17.318   4.487   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.263   5.703   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.788   5.493   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.734   6.708   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.369   4.066   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      21.894   3.855   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.424   2.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      20.004   1.424   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      17.898   3.061   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.953   1.845   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.941   8.286   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.373   6.395   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.102   8.556   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.522   9.983   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.467  11.198   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.887  12.625   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.361  12.836   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.781  14.262   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.416  11.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.890  11.830   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.996  10.193   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      14.051   8.977   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.130  -0.723   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.122  -1.900   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.638  -1.629   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.631  -2.807   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.147  -2.536   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.108  -4.255   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.101  -5.432   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       5.592  -4.526   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.069  -5.974   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       4.599  -3.349   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.083  -3.620   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -1.357   3.715   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -2.873   3.444   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -3.866   4.621   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -5.382   4.350   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.343   6.070   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -4.335   7.247   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -1.827   6.341   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -1.304   7.789   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.834   5.164   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       0.682   5.435   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      12.147   2.112   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      12.418   0.596   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      13.866   0.073   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      11.241  -0.397   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    7   16                                                  
CONECT   16   15                                                            
CONECT   17    5   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22   28                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   21   29                                                  
CONECT   29   28                                                            
CONECT   30    2   31   61                                                  
CONECT   31   30   32   74                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35   61                                             
CONECT   34   33                                                            
CONECT   35   33   36   58                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   49                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   39   48                                                  
CONECT   48   47                                                            
CONECT   49   37   50   56                                                  
CONECT   50   49   51   52   53                                             
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   50   54   63                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   49   57   58                                             
CONECT   57   56   58                                                       
CONECT   58   57   35   56   59                                             
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   30   33   62                                             
CONECT   62   61                                                            
CONECT   63   53   64                                                       
CONECT   64   63   65   72                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   64   73                                                  
CONECT   73   72                                                            
CONECT   74   31   75                                                       
CONECT   75   74   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  170    0
END

View in JSmol

Synonyms

Value	Source
7,7,12,16-Tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0,.0,.0,]octadecan-14-yl acetic acid	Generator
7,7,12,16-Tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetic acid	Generator

Chemical Formula

C₅₅H₉₂O₂₂

Average Mass

1105.3190 Da

Monoisotopic Mass

1104.60802 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(CCC(OC1OC(C)C(O)C(O)C1O)C(C)(C)OC1OCC(O)C(O)C1O)C1C(CC2(C)C3CC(OC4OC(C)C(O)C(O)C4O)C4C5(CC35CCC12C)CCC(OC1OC(C)C(O)C(O)C1O)C4(C)C)OC(C)=O

InChI Identifier

InChI=1S/C55H92O22/c1-22(12-13-32(76-49-44(68)40(64)36(60)25(4)72-49)51(8,9)77-46-41(65)37(61)27(57)20-69-46)33-29(73-26(5)56)19-53(11)30-18-28(74-47-42(66)38(62)34(58)23(2)70-47)45-50(6,7)31(75-48-43(67)39(63)35(59)24(3)71-48)14-15-55(45)21-54(30,55)17-16-52(33,53)10/h22-25,27-49,57-68H,12-21H2,1-11H3

InChI Key

LAFGVRPFIMOUHE-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
Astragalus eremophilus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Not Available

Direct Parent

Pyrimidine nucleosides

Alternative Parents

Substituents

Pyrimidine nucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
2-thiopyrimidine
Thiopyrimidine
Pyrimidinethione
Pyrimidone
Aralkylamine
Hydropyrimidine
Monosaccharide
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Oxolane
Thiourea
Secondary alcohol
Lactam
Secondary amine
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary aliphatic amine
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Organosulfur compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.58	ALOGPS
logP	-0.081	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	342.9 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	265.78 m³·mol⁻¹	ChemAxon
Polarizability	118.55 Å³	ChemAxon
Number of Rings	9	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 7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate (NP0191229)

MOL for NP0191229 (7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D MOL for NP0191229 (7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D SDF for NP0191229 (7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D-SDF for NP0191229 (7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

PDB for NP0191229 (7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D PDB for NP0191229 (7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

SMILES for NP0191229 (7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

INCHI for NP0191229 (7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

Structure for NP0191229 (7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)

3D Structure for NP0191229 (7,7,12,16-tetramethyl-15-{6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxy]heptan-2-yl}-6,9-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-14-yl acetate)