NP-MRD: Showing NP-Card for 1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate (NP0186450)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 02:18:14 UTC

Updated at

2022-09-04 02:18:14 UTC

NP-MRD ID

NP0186450

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate

Description

14-[2,6-Dihydroxy-5-methyl-6-(propan-2-yl)-hexahydrofuro[3,2-b]furan-3-yl]-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-13-yl acetate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 14-[2,6-dihydroxy-5-methyl-6-(propan-2-yl)-hexahydrofuro[3,2-b]furan-3-yl]-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-13-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042204182D          

 49 55  0  0  0  0            999 V2000
    2.9151    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    2.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    3.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    4.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    5.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    6.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    6.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0174    6.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8379    6.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1668    5.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9873    5.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312    4.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3161    4.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0107    4.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6752    3.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    3.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836    2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631    2.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -1.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620   -2.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313   -0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5162   -1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3412   -1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313   -2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -2.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385   -2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258   -2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586   -3.5031    0.0000 C   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
  8  9  2  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
 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
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5 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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

     RDKit          3D

105111  0  0  0  0  0  0  0  0999 V2000
   -3.6445    3.8157    2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686    2.3896    3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5410    2.0116    4.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210    1.4619    2.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    0.0844    2.6676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5256   -0.2664    2.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813    0.2586    1.6680 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3597   -0.2054    1.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1816   -0.9006    1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -1.2994    1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0568   -0.4613    0.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7569   -1.4080   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6803   -0.5411   -1.4796 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5340    0.1040   -0.6054 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8687   -0.2039   -0.8417 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4671   -0.7684    0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5618   -1.4895   -0.1764 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3991   -1.9291    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8167   -0.7727    1.6832 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3892   -0.6722   -1.1433 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7400   -0.8600   -0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0837    0.8057   -1.0298 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7655    1.4545   -2.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6043    1.0827   -1.1325 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2624    1.6219   -2.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459    0.4651   -2.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625    0.2822   -1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.3845   -0.4516 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4823    1.8507   -0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7164    0.2052   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    0.4140   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7264    0.2596   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9161   -0.4454    0.6546 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3492   -1.8645    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -0.5626    1.2870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4060    0.0730    0.6829 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7816   -0.4499   -0.6768 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7771    0.5831   -1.5681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0814    0.8948   -1.9255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6790    1.9986   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7492   -0.4359   -1.8617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1026   -1.2145   -2.8650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1729   -0.5320   -2.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5620   -2.0172   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1133    0.2079   -1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2258   -0.9684   -0.5626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6663   -0.3456    0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6334   -0.3474    1.4942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4509   -1.6429    1.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    4.4435    3.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6578    3.9516    1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    4.1554    3.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -0.3010    3.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -1.3436    3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.3699    3.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0841    1.3394    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -1.1732    2.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -2.3747    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -1.3383    2.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.1468    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9771   -1.9049   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002   -2.1273   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3065   -1.1540   -2.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9157   -0.9055   -1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1695   -2.3956   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858   -2.5775    1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2667   -2.5289    0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1709   -1.0752    2.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2317   -0.9856   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2220   -0.0064   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4727    1.2262   -0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0854    2.3386   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839    1.8367   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3279    2.6179   -2.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    0.3059   -3.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.5118   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    1.1892   -2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9391   -0.6041   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    2.5136   -0.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    2.1192    0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    1.9763    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    0.7234   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    1.3067   -0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637   -0.2603   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8203   -2.2162    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322   -1.9370   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2181   -2.5729    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5043   -1.6331    1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    1.1697    0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997   -1.3476   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0465    1.2013   -3.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2952    2.7031   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    2.6560   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2498    1.7542   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2048   -0.7457   -3.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3878   -0.2544   -3.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8946   -2.6142   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4394   -2.3918   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5865   -2.1430   -2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9566    0.0769   -0.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1448   -0.2216   -1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2021    1.2653   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2614   -2.0654   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8927    0.3651    2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822   -2.1698    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
 44 43  1  0
 43 45  1  0
 43 41  1  0
 41 42  1  6
 41 39  1  0
 39 40  1  0
 39 38  1  0
 38 37  1  0
 37 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 36  1  0
 36 35  1  0
 35  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
 46 41  1  0
 33 35  1  0
 24 15  1  0
 36 37  1  0
 33  7  1  0
 30  8  1  0
 28 11  1  0
 44 97  1  0
 44 98  1  0
 44 99  1  0
 43 96  1  0
 45100  1  0
 45101  1  0
 45102  1  0
 42 95  1  0
 39 91  1  6
 40 92  1  0
 40 93  1  0
 40 94  1  0
 37 90  1  6
 46103  1  1
 48104  1  1
 49105  1  0
 36 89  1  6
 35 88  1  1
  5 53  1  1
  6 54  1  0
  6 55  1  0
  7 56  1  1
  9 57  1  0
 10 58  1  0
 10 59  1  0
 11 60  1  1
 12 61  1  0
 12 62  1  0
 13 63  1  6
 26 75  1  0
 26 76  1  0
 27 77  1  0
 27 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 34 85  1  0
 34 86  1  0
 34 87  1  0
 15 64  1  6
 17 65  1  6
 18 66  1  0
 18 67  1  0
 19 68  1  0
 20 69  1  6
 21 70  1  0
 22 71  1  1
 23 72  1  0
 24 73  1  1
 25 74  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
M  END


  Mrv1652309042204182D          

 49 55  0  0  0  0            999 V2000
    2.9151    0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4224    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577    2.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3933    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137    3.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    4.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698    4.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7053    5.1695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    5.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8614    6.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6819    6.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0174    6.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8379    6.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1668    5.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9873    5.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8312    4.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3161    4.0070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0107    4.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6752    3.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    3.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191    2.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6987    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836    2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631    2.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5125    0.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6920    0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2071   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -1.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620   -2.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -1.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2466   -1.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313   -0.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5162   -1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3412   -1.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0313   -2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682   -2.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385   -2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4258   -2.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4586   -3.5031    0.0000 C   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
  8  9  2  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
 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
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  5 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
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186450

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1(O)C(C)OC2C1OC(O)C2C1C(CC2C3=CCC4CC(CCC4(C)C3=CCC12C)OC1OC(CO)C(O)C(O)C1O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O12/c1-16(2)37(44)17(3)45-31-26(33(43)49-32(31)37)27-24(46-18(4)39)14-23-21-8-7-19-13-20(9-11-35(19,5)22(21)10-12-36(23,27)6)47-34-30(42)29(41)28(40)25(15-38)48-34/h8,10,16-17,19-20,23-34,38,40-44H,7,9,11-15H2,1-6H3

> <INCHI_KEY>
BWKUBWNHPVYLDV-UHFFFAOYSA-N

> <FORMULA>
C37H56O12

> <MOLECULAR_WEIGHT>
692.843

> <EXACT_MASS>
692.377177243

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
76.48666967150713

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[2,6-dihydroxy-5-methyl-6-(propan-2-yl)-hexahydrofuro[3,2-b]furan-3-yl]-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-13-yl acetate

> <JCHEM_LOGP>
1.0076909666666678

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.289794973169549

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.779321875711474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835415256687

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
175.09580000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
14-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2H-furo[3,2-b]furan-3-yl}-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-13-yl acetate

> <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       5.442   1.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.602   0.160   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.357  -0.746   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       7.009  -0.467   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.255   0.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.255   1.978   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.720   2.454   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.346   3.861   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.441   5.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.067   6.514   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.599   6.675   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.225   8.082   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.757   8.243   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.383   9.650   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      15.915   9.811   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.541  11.217   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.073  11.378   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.699  12.785   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      20.231  12.946   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      18.978  10.133   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      20.510  10.294   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      18.352   8.726   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      19.257   7.480   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.820   8.565   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.194   7.158   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.662   6.997   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.036   5.590   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.504   5.429   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.409   4.183   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.878   4.022   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.783   2.776   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.157   1.369   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.625   1.208   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.395  -0.125   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.720  -0.037   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.196  -1.502   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.291  -2.748   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.751  -2.748   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.196  -3.994   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.660  -3.518   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.660  -1.978   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.125  -1.502   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.030  -2.748   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.570  -2.748   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.125  -3.994   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.821  -5.503   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.259  -5.036   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.728  -4.576   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.923  -6.539   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   35                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7    9   30                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   13   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   11   29   30                                             
CONECT   29   28                                                            
CONECT   30   28    8   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    7   34   35                                             
CONECT   34   33                                                            
CONECT   35   33    5   36                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   40   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
14-[2,6-Dihydroxy-5-methyl-6-(propan-2-yl)-hexahydrofuro[3,2-b]furan-3-yl]-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-13-yl acetic acid	Generator

Chemical Formula

C₃₇H₅₆O₁₂

Average Mass

692.8430 Da

Monoisotopic Mass

692.37718 Da

IUPAC Name

14-[2,6-dihydroxy-5-methyl-6-(propan-2-yl)-hexahydrofuro[3,2-b]furan-3-yl]-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-13-yl acetate

Traditional Name

14-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2H-furo[3,2-b]furan-3-yl}-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-13-yl acetate

CAS Registry Number

Not Available

SMILES

CC(C)C1(O)C(C)OC2C1OC(O)C2C1C(CC2C3=CCC4CC(CCC4(C)C3=CCC12C)OC1OC(CO)C(O)C(O)C1O)OC(C)=O

InChI Identifier

InChI=1S/C37H56O12/c1-16(2)37(44)17(3)45-31-26(33(43)49-32(31)37)27-24(46-18(4)39)14-23-21-8-7-19-13-20(9-11-35(19,5)22(21)10-12-36(23,27)6)47-34-30(42)29(41)28(40)25(15-38)48-34/h8,10,16-17,19-20,23-34,38,40-44H,7,9,11-15H2,1-6H3

InChI Key

BWKUBWNHPVYLDV-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroidal glycoside
24-hydroxysteroid
Steroid ester
Androstane-skeleton
Delta-7-steroid
Steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Furofuran
Monosaccharide
Oxane
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Hemiacetal
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Ether
Dialkyl ether
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Primary alcohol
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
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	1.01	ChemAxon
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	175.1 m³·mol⁻¹	ChemAxon
Polarizability	76.49 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162979352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate (NP0186450)

MOL for NP0186450 (1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate)

3D MOL for NP0186450 (1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate)

3D SDF for NP0186450 (1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate)

3D-SDF for NP0186450 (1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate)

PDB for NP0186450 (1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate)

3D PDB for NP0186450 (1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate)

SMILES for NP0186450 (1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate)

INCHI for NP0186450 (1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate)

Structure for NP0186450 (1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate)

3D Structure for NP0186450 (1-{2,6-dihydroxy-6-isopropyl-5-methyl-tetrahydro-2h-furo[3,2-b]furan-3-yl}-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,5h,5ah,6h,7h,8h,9h,11h-cyclopenta[a]phenanthren-2-yl acetate)