NP-MRD: Showing NP-Card for 22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate (NP0211601)

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Record Information

Version

2.0

Created at

2022-09-05 09:57:11 UTC

Updated at

2022-09-05 09:57:11 UTC

NP-MRD ID

NP0211601

Secondary Accession Numbers

None

Natural Product Identification

Common Name

22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate

Description

22-(2-Hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]Pentacosan-3-yl acetate belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate is found in Beesia calthifolia. 22-(2-Hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]Pentacosan-3-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004151519232D          

 47 54  0  0  0  0            999 V2000
    4.5277   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1534    0.2139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -1.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -1.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -1.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2822   -2.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7352   -1.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -2.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532   -1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884   -2.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242   -2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7230   -2.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5350   -2.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0267   -3.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124   -4.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7014   -4.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3515   -3.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074   -4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -3.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9707   -3.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789   -3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5142   -3.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403   -4.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928   -4.2719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861   -3.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -3.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0529   -2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8353   -2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -3.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9171   -2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7391   -5.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -5.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -4.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8425   -3.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1437   -4.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6291   -5.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9303   -5.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7461   -6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0473   -6.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2606   -5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0764   -5.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9594   -4.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4740   -4.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 21  1  0  0  0  0
 19 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
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
  5 33  1  0  0  0  0
 24 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

105112  0  0  0  0  0  0  0  0999 V2000
   -5.2680    1.3590    5.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    1.7362    3.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7684    2.6563    3.4622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.0521    3.1878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009    1.3590    1.8294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4287    1.7815    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8089    0.4359    1.4751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0103   -0.2772    2.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    0.3851    1.2332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1889    1.4340    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556    0.9636   -0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -0.4405   -0.5499 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1770   -0.5362   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481    0.2650   -2.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4252   -2.0033   -1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -0.1696    0.0558 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3607   -0.8661   -0.1696 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -0.0268   -0.3502 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4689   -0.2577    0.5765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4405    0.7374    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2207    0.3838   -0.9310 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3132    1.4720   -1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4704   -0.7102   -1.6611 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9361   -0.8635   -2.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0097   -0.2805   -1.7326 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9363    0.8732   -2.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -0.4543    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679    0.1765    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375   -0.8177    0.8267 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0569   -1.8373    1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771   -1.0071    0.9718 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8063   -1.7575    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2859   -1.6465    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -0.1904    0.4273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5489    0.2738   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -0.6302   -1.7669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -0.2852   -2.0155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0459   -1.1460   -3.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4502   -0.8223   -3.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304   -0.9430   -4.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529   -2.4895   -2.7961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    1.1469   -2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2643    1.5680   -0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1615    0.3500    0.0189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4456    0.2382    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158   -0.7142   -0.9006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0427    0.1172    0.9362 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8856    0.4614    5.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7205    2.2133    5.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2574    1.1075    5.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5781    2.1625    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    2.4384    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275    2.2649    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8853   -0.8879    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9104    0.5091    3.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -0.9702    3.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339    0.6393    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313    2.3593    0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    1.9597   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7417    1.0588   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321    1.6684   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -1.0842   -1.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5436    0.1013   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2858   -0.2370   -2.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    1.3232   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -2.1397   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -2.5547   -0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -2.4101   -1.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728    0.9440    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    1.0379   -0.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0706    0.9394    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    1.6665    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2535    0.0470   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387    1.6671   -2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5516   -1.6448   -1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8906   -1.1358   -2.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4821   -1.0861   -2.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    0.8612   -3.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.1078    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129   -1.5305    1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    0.2766    2.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120    1.1480    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -1.8135    2.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -2.8976    1.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -2.8893    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -1.6276   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -2.1514   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -2.1768    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7883    1.3153   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    0.1363   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9126   -1.7771   -3.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0847   -0.4716   -2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5698   -1.2531   -5.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052    0.1181   -4.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -1.5521   -4.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8764   -2.8870   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034    1.7776   -2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7506    1.2099   -2.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3446    1.9054   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7423    2.4727   -0.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2425   -0.4877    1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2914   -0.1230    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987    1.2168    1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653   -0.7760    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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 16 69  1  1
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 14 63  1  0
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 15 66  1  0
 15 67  1  0
 15 68  1  0
M  END


  Mrv1533004151519232D          

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    3.8403   -4.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8353   -2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1152   -3.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4854   -5.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -5.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7461   -6.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0473   -6.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2606   -5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0764   -5.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9594   -4.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4740   -4.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
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 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
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  9 21  1  0  0  0  0
 19 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
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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  5 33  1  0  0  0  0
 24 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC2(C)C3CCC4C5(CC35CCC22COC3(CCC(C)(O3)C12)C(C)(C)O)CCC(OC1OCC(O)C(O)C1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O10/c1-20(38)45-22-16-32(6)24-9-8-23-30(2,3)25(46-29-27(41)26(40)21(39)17-43-29)10-11-34(23)18-35(24,34)13-14-36(32)19-44-37(31(4,5)42)15-12-33(7,47-37)28(22)36/h21-29,39-42H,8-19H2,1-7H3

> <INCHI_KEY>
UFCGPJWMJBSBEB-UHFFFAOYSA-N

> <FORMULA>
C37H58O10

> <MOLECULAR_WEIGHT>
662.861

> <EXACT_MASS>
662.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
73.63567589165763

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.6717297306666663

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.115128496827971

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.214518392220146

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5133443526205532

> <JCHEM_POLAR_SURFACE_AREA>
144.14000000000001

> <JCHEM_REFRACTIVITY>
169.56810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-APR-15         0                                  
HETATM    1  C   UNK     0       8.452  -0.331   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.958  -0.707   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.886   0.399   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       6.536  -2.188   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       7.608  -3.294   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.131  -3.052   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.860  -4.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.706  -3.167   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.514  -4.573   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.606  -3.398   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.146  -3.649   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.725  -5.113   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.285  -5.402   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.283  -3.862   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.799  -5.117   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.850  -6.854   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.890  -8.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.376  -7.791   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.723  -6.329   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.707  -7.485   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.137  -6.034   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.145  -7.237   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.667  -6.982   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.744  -5.695   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.427  -7.351   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.169  -8.331   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.587  -7.974   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.081  -7.332   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.150  -5.707   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.699  -5.262   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.293  -3.776   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.815  -6.686   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.312  -4.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.113  -9.440   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.639 -10.905   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.578  -9.913   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.648  -8.966   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      18.373  -7.084   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      18.935  -8.518   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      17.974  -9.721   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.537 -11.155   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.059 -11.385   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.622 -12.819   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      21.020 -10.181   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      22.543 -10.411   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      20.458  -8.748   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.418  -7.544   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   24                                             
CONECT    8    7                                                            
CONECT    9    7   10   21                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   38                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   12   20   21                                             
CONECT   20   19   21                                                       
CONECT   21   20    9   19   22                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    7   25   33                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32   34                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30   27                                                       
CONECT   33   30    5   24                                                  
CONECT   34   27   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   16   39                                                       
CONECT   39   38   40   46                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   39   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  108    0
END

View in JSmol

Synonyms

Value	Source
22-(2-Hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0,.0,.0,.0,.0,]pentacosan-3-yl acetic acid	Generator
22-(2-Hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetic acid	Generator

Chemical Formula

C₃₇H₅₈O₁₀

Average Mass

662.8610 Da

Monoisotopic Mass

662.40300 Da

IUPAC Name

22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate

Traditional Name

22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC2(C)C3CCC4C5(CC35CCC22COC3(CCC(C)(O3)C12)C(C)(C)O)CCC(OC1OCC(O)C(O)C1O)C4(C)C

InChI Identifier

InChI=1S/C37H58O10/c1-20(38)45-22-16-32(6)24-9-8-23-30(2,3)25(46-29-27(41)26(40)21(39)17-43-29)10-11-34(23)18-35(24,34)13-14-36(32)19-44-37(31(4,5)42)15-12-33(7,47-37)28(22)36/h21-29,39-42H,8-19H2,1-7H3

InChI Key

UFCGPJWMJBSBEB-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
Beesia calthifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
Glycosyl compound
O-glycosyl compound
Ketal
Dioxepane
1,3-dioxepane
Oxane
Monosaccharide
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Acetal
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
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	2.15	ALOGPS
logP	2.67	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	169.57 m³·mol⁻¹	ChemAxon
Polarizability	73.64 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

85360387

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate (NP0211601)

MOL for NP0211601 (22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate)

3D MOL for NP0211601 (22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate)

3D SDF for NP0211601 (22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate)

3D-SDF for NP0211601 (22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate)

PDB for NP0211601 (22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate)

3D PDB for NP0211601 (22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate)

SMILES for NP0211601 (22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate)

INCHI for NP0211601 (22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate)

Structure for NP0211601 (22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate)

3D Structure for NP0211601 (22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-[(3,4,5-trihydroxyoxan-2-yl)oxy]-21,25-dioxaheptacyclo[20.2.1.0²,¹⁹.0⁵,¹⁹.0⁶,¹⁶.0⁹,¹⁴.0¹⁴,¹⁶]pentacosan-3-yl acetate)