NP-MRD: Showing NP-Card for (1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate (NP0172343)

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Record Information

Version

2.0

Created at

2022-09-03 09:13:56 UTC

Updated at

2022-09-03 09:13:56 UTC

NP-MRD ID

NP0172343

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate

Description

Bruceajavanone A 7-acetate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate is found in Brucea javanica. Based on a literature review very few articles have been published on Bruceajavanone A 7-acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032211132D          

 49 54  0  0  1  0            999 V2000
    3.8353   -6.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3035   -6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7912   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -4.3963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0816   -5.2209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4706   -5.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -5.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -6.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -5.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -3.1140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2744   -2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -2.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -1.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  6  0  0  0
 21 22  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
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  1  0  0  0
 49 47  1  1  0  0  0
  9 49  1  0  0  0  0
 31 49  1  0  0  0  0
M  END

     RDKit          3D

107112  0  0  0  0  0  0  0  0999 V2000
   -5.9496    4.7088   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104    3.8715    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095    4.5121    1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    4.7195   -0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    3.5006   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7780    2.5179    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    2.7720    1.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2534    1.3503   -0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    0.3711    0.2998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8906    0.3185   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501   -1.0006    0.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6535   -1.6410   -1.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098   -1.9371    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -2.7682    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -2.4788    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -0.9637    0.6847 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0716   -0.5640   -0.0789 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2414   -0.5717    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623    0.7679    1.6098 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2336    1.4771    1.9707 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0713    2.6750    2.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7384    2.6771    1.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    2.9225    1.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0535    3.5398    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1283    1.4900    0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078    0.8869   -0.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4282    1.3652   -1.4582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    1.8983   -2.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    2.3972   -3.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    1.9222   -2.8008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722   -1.8863    1.0974 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8705   -1.4959    2.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -3.2702    0.9158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8827   -3.8498   -0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510   -5.0195   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1686   -5.5656   -1.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331   -5.6030    0.5709 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7601   -3.1926    1.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960   -2.3760   -0.1537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6463   -2.5063   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8289   -3.6748   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5738   -2.7526    0.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1354   -1.3112   -1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3144   -0.9717   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1342   -0.5952   -2.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -0.4039   -1.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925   -0.9417   -0.1243 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4812   -0.0859    0.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242   -0.9510    0.0891 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9932    4.9509   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0876    4.1230   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704    5.6679   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1156    2.8409    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567    3.8469    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981    5.5442    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5317    3.9541    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136    5.3574    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673    5.3652   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9324    3.6999   -1.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4254    2.9575   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    0.5887    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158    0.6032   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275    1.0945    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -2.6321   -1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736   -0.9976   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -1.7281   -1.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -3.5834    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -3.0362    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945   -2.6222    1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006   -0.4100    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -1.2472   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2388   -1.4217    1.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2035   -0.5479    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    0.4982    2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9750    0.7953    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092    2.3461    0.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    4.0115    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911    2.4742    2.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771    3.6560    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3175    3.1960   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5031    4.5635    0.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    1.0002   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580    1.5355   -4.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    2.8726   -4.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2326    3.1212   -3.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1851   -0.7000    2.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839   -1.3248    2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272   -2.4073    3.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -3.8891    1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -6.2432   -1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7192   -6.0513   -2.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5248   -4.7348   -2.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -4.2192    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9845   -2.7898    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -2.8229   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -4.4426   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8075   -4.1742   -1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7570   -3.3375   -2.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1090   -2.9407    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2323   -3.6610    0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3272   -1.9337    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3984   -0.2297   -3.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993    0.1152   -2.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9150    0.3980    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374    0.7232    0.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3143   -0.7307    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.3254   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  6
 11 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  2  0
 13 31  1  0
 31 32  1  1
 31 33  1  0
 33 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  2  0
 46 47  1  0
 47 48  1  1
 47 49  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 25  1  0
 25 26  1  0
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 27 28  1  0
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 28 30  2  0
 19 20  1  0
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 21 22  1  0
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 49  9  1  0
 26 17  1  0
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 49 31  1  0
 47 39  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  2 53  1  0
  2 54  1  0
  3 55  1  0
  3 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  5 60  1  0
  9 61  1  1
 10 62  1  0
 10 63  1  0
 12 64  1  0
 12 65  1  0
 12 66  1  0
 16 70  1  1
 15 68  1  0
 15 69  1  0
 14 67  1  0
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  1
 38 93  1  0
 38 94  1  0
 39 95  1  6
 41 96  1  0
 41 97  1  0
 41 98  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 45102  1  0
 46103  1  0
 48104  1  0
 48105  1  0
 48106  1  0
 49107  1  6
 36 90  1  0
 36 91  1  0
 36 92  1  0
 17 71  1  6
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 26 82  1  6
 29 83  1  0
 29 84  1  0
 29 85  1  0
 20 75  1  1
 23 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 24 81  1  0
M  END


  Mrv1652309032211132D          

 49 54  0  0  1  0            999 V2000
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    3.3035   -6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -5.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -5.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6762   -4.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -4.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -5.0391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7912   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -4.3963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0816   -5.2209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4706   -5.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -5.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -6.6575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -5.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -3.1140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2744   -2.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -2.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917   -3.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115   -1.8079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7337   -0.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    0.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    1.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261    0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -0.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1351   -0.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  6  0  0  0
 21 22  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
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 13 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 33 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 39 47  1  0  0  0  0
 47 48  1  1  0  0  0
 49 47  1  1  0  0  0
  9 49  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172343

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2(C)[C@@H](C[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12)OC(C)=O)[C@@H]1C[C@H](O[C@@H]1OC(C)=O)[C@@H]1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O9/c1-11-12-13-14-32(44)47-27-21-39(9)25(24-19-26(34-37(6,7)49-34)48-35(24)46-23(3)42)15-16-28(39)40(10)31(45-22(2)41)20-29-36(4,5)30(43)17-18-38(29,8)33(27)40/h16-18,24-27,29,31,33-35H,11-15,19-21H2,1-10H3/t24-,25-,26-,27+,29-,31+,33+,34-,35-,38-,39-,40+/m0/s1

> <INCHI_KEY>
GTRFQPHJLLOEKM-XRSRLCKASA-N

> <FORMULA>
C40H58O9

> <MOLECULAR_WEIGHT>
682.895

> <EXACT_MASS>
682.408083448

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
76.85579842708128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,7R,9R,10R,14S,15S,17R)-9-(acetyloxy)-14-[(2R,3S,5S)-2-(acetyloxy)-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-17-yl hexanoate

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.400488915666664

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.961036130575407

> <JCHEM_POLAR_SURFACE_AREA>
117.73000000000002

> <JCHEM_REFRACTIVITY>
183.70040000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,7R,9R,10R,14S,15S,17R)-9-(acetyloxy)-14-[(2R,3S,5S)-2-(acetyloxy)-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-17-yl hexanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       7.159 -12.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.166 -11.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.690 -10.220   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.206  -9.949   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.729  -8.500   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.245  -8.229   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.238  -9.406   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.210  -7.342   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.936  -8.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.886  -9.746   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.612 -11.104   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.073 -11.054   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.377 -12.427   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.544 -10.870   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.720  -7.261   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.243  -5.813   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.379  -4.538   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.843  -4.649   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.171  -6.035   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.021  -3.375   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.313  -1.800   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.836  -0.352   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.360   1.096   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.367   2.274   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.875   1.368   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.323  -0.719   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.185  -1.391   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   16                                             
CONECT   12   11                                                            
CONECT   13   11   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   22                                                       
CONECT   22   21   20   23   24                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   19   26                                                       
CONECT   26   25   17   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   13   32   33   49                                             
CONECT   32   31                                                            
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   39                                                       
CONECT   39   38   40   47                                                  
CONECT   40   39   41   42   43                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   39   48   49                                             
CONECT   48   47                                                            
CONECT   49   47    9   31                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
Bruceajavanone a 7-acetic acid	Generator

Chemical Formula

C₄₀H₅₈O₉

Average Mass

682.8950 Da

Monoisotopic Mass

682.40808 Da

IUPAC Name

(1R,2S,7R,9R,10R,14S,15S,17R)-9-(acetyloxy)-14-[(2R,3S,5S)-2-(acetyloxy)-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-2,6,6,10,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,11-dien-17-yl hexanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC=C2[C@]2(C)[C@@H](C[C@H]3C(C)(C)C(=O)C=C[C@]3(C)[C@@H]12)OC(C)=O)[C@@H]1C[C@H](O[C@@H]1OC(C)=O)[C@@H]1OC1(C)C

InChI Identifier

InChI=1S/C40H58O9/c1-11-12-13-14-32(44)47-27-21-39(9)25(24-19-26(34-37(6,7)49-34)48-35(24)46-23(3)42)15-16-28(39)40(10)31(45-22(2)41)20-29-36(4,5)30(43)17-18-38(29,8)33(27)40/h16-18,24-27,29,31,33-35H,11-15,19-21H2,1-10H3/t24-,25-,26-,27+,29-,31+,33+,34-,35-,38-,39-,40+/m0/s1

InChI Key

GTRFQPHJLLOEKM-XRSRLCKASA-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
Brucea javanica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Steroid ester
3-oxo-delta-1-steroid
3-oxosteroid
Oxosteroid
3-oxo-5-alpha-steroid
Delta-1-steroid
Steroid
Tricarboxylic acid or derivatives
Cyclohexenone
Fatty acid ester
Fatty acyl
Tetrahydrofuran
Carboxylic acid ester
Ketone
Cyclic ketone
Oxacycle
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
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	6.26	ALOGPS
logP	6.4	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	117.73 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	183.7 m³·mol⁻¹	ChemAxon
Polarizability	76.86 Å³	ChemAxon
Number of Rings	6	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

24711271

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44582339

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate (NP0172343)

MOL for NP0172343 ((1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate)

3D MOL for NP0172343 ((1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate)

3D SDF for NP0172343 ((1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate)

3D-SDF for NP0172343 ((1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate)

PDB for NP0172343 ((1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate)

3D PDB for NP0172343 ((1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate)

SMILES for NP0172343 ((1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate)

INCHI for NP0172343 ((1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate)

Structure for NP0172343 ((1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate)

3D Structure for NP0172343 ((1s,3br,4r,5ar,9as,9br,10r,11as)-4-(acetyloxy)-1-[(2r,3s,5s)-2-(acetyloxy)-5-[(2s)-3,3-dimethyloxiran-2-yl]oxolan-3-yl]-3b,6,6,9a,11a-pentamethyl-7-oxo-1h,2h,4h,5h,5ah,9bh,10h,11h-cyclopenta[a]phenanthren-10-yl hexanoate)