NP-MRD: Showing NP-Card for junceol B (NP0037348)

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Record Information

Version

2.0

Created at

2021-06-20 20:17:34 UTC

Updated at

2021-06-30 00:09:30 UTC

NP-MRD ID

NP0037348

Secondary Accession Numbers

None

Natural Product Identification

Common Name

junceol B

Provided By

JEOL Database JEOL Logo

Description

(1'S,2R,2'S,3'R,4'R,7'R,8'S,12'S,13'S,14'R,15'R,16'R)-2',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-15'-yl 3-methylbutanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. junceol B is found in Junceella fragilis and Junceella juncea. junceol B was first documented in 2008 (Sung, P.-J., et al.). Based on a literature review very few articles have been published on (1'S,2R,2'S,3'R,4'R,7'R,8'S,12'S,13'S,14'R,15'R,16'R)-2',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-15'-yl 3-methylbutanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122173D          

 99102  0  0  0  0            999 V2000
   -2.0265   -4.5434   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -3.2850   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -2.7791   -1.6948 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2083   -2.9987   -1.5461 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1074   -1.8402   -1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4528   -2.4003   -1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -2.4077   -2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -2.0002   -3.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -2.9789   -1.9394 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3969   -2.8876   -3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485   -4.4266   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.2657    0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6678   -2.5073    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -0.3258    0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3039   -0.0512    1.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7896   -0.7509    2.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    0.0051    3.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -0.8610    5.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    1.2226    3.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -0.3406    1.5843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3701    0.5459    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.0310    2.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8981    1.4344    3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -0.8715    2.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   -0.7316    3.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -1.8720    1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -1.8153    1.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3836   -2.4828   -0.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1211   -1.4515   -1.3110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.0284   -0.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1543    1.7548   -1.1207 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1011    0.9856   -1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    1.7950    0.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2366    3.0468   -0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    3.9969    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    5.2336   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    3.8737    1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.9243    0.3289 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7343    0.6593   -1.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    1.5717   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    2.5398   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    1.2021   -3.0669 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6001    2.2288   -3.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4050    2.0305   -5.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    2.1130   -3.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.4089    1.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2453   -1.1604    1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -1.5002    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -2.2294    2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -1.2731    3.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -5.2118   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -4.9662    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -3.3394   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -1.7379   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -3.9120   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -3.2382   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -1.0310   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192   -2.3658   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -1.8505   -3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -3.2646   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614   -3.4695   -4.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -5.0491   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449   -4.8513   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -4.5006   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -2.9279    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -3.3016    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -2.2855    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -0.7830   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    1.0297    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.2916    5.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.1768    5.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -1.7325    4.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.2090    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -0.4309    3.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    1.5595    4.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    2.0574    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    1.8205    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -2.4716    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -3.2335    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    2.8331   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    1.3638   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.0080    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    5.9237    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    4.9804   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    5.7187   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    1.4194    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    0.2207   -3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.1262   -3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    3.2427   -3.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    1.0279   -5.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    2.7609   -5.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    2.1602   -5.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715    2.8531   -4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769    1.1200   -3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.2861   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -0.1252    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392   -2.4089    3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256   -1.6221    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515   -3.1902    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 38  1  0  0  0  0
  7  9  1  0  0  0  0
 38 33  1  0  0  0  0
 14 68  1  6  0  0  0
 33 30  1  0  0  0  0
 20 21  1  6  0  0  0
  5  4  1  0  0  0  0
 16 17  1  0  0  0  0
 12 13  1  1  0  0  0
 17 18  1  0  0  0  0
 27 28  1  0  0  0  0
 17 19  2  0  0  0  0
 15 16  1  0  0  0  0
 46 47  1  0  0  0  0
 27 20  1  0  0  0  0
 47 48  1  0  0  0  0
 28  2  1  0  0  0  0
 48 50  2  0  0  0  0
 14 12  1  0  0  0  0
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  4  3  1  0  0  0  0
 30 31  1  0  0  0  0
 20 15  1  0  0  0  0
  2  1  2  3  0  0  0
 15 14  1  0  0  0  0
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 20 22  1  0  0  0  0
 33 34  1  0  0  0  0
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 38 39  1  0  0  0  0
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 34 35  1  0  0  0  0
 12  5  1  0  0  0  0
 35 36  1  0  0  0  0
 22 23  1  0  0  0  0
 35 37  2  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  9 11  1  0  0  0  0
  3  2  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 41  2  0  0  0  0
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 40 42  1  0  0  0  0
  6  7  1  0  0  0  0
 42 43  1  0  0  0  0
 12 46  1  0  0  0  0
 43 44  1  0  0  0  0
  7  8  2  0  0  0  0
 43 45  1  0  0  0  0
 27 26  1  0  0  0  0
  5 57  1  6  0  0  0
  4 55  1  0  0  0  0
  4 56  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
 15 69  1  1  0  0  0
 28 79  1  1  0  0  0
 46 96  1  1  0  0  0
 38 86  1  1  0  0  0
 33 82  1  1  0  0  0
 13 65  1  0  0  0  0
 13 66  1  0  0  0  0
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 27 78  1  1  0  0  0
 22 74  1  1  0  0  0
 23 75  1  0  0  0  0
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 23 77  1  0  0  0  0
  9 58  1  1  0  0  0
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M  END

     RDKit          3D

 99102  0  0  0  0  0  0  0  0999 V2000
   -2.0265   -4.5434   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -3.2850   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -2.7791   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.9987   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.8402   -1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4528   -2.4003   -1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -2.4077   -2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -2.0002   -3.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -2.9789   -1.9394 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3969   -2.8876   -3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485   -4.4266   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.2657    0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6678   -2.5073    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -0.3258    0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3039   -0.0512    1.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7896   -0.7509    2.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    0.0051    3.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -0.8610    5.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    1.2226    3.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -0.3406    1.5843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3701    0.5459    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.0310    2.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8981    1.4344    3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -0.8715    2.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   -0.7316    3.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -1.8720    1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -1.8153    1.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3836   -2.4828   -0.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1211   -1.4515   -1.3110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.0284   -0.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1543    1.7548   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.9856   -1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    1.7950    0.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2366    3.0468   -0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    3.9969    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    5.2336   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    3.8737    1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.9243    0.3289 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7343    0.6593   -1.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    1.5717   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122173D          

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M  END
> <DATABASE_ID>
NP0037348

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3(OC3([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H49ClO14/c1-15(2)13-23(40)49-25-28(45-19(7)37)33(10)22(48-31(41)16(3)4)12-11-17(5)24(36)27-35(43,18(6)32(42)50-27)30(47-21(9)39)26(33)34(14-44-34)29(25)46-20(8)38/h15-16,18,22,24-30,43H,5,11-14H2,1-4,6-10H3/t18-,22-,24-,25+,26+,27-,28-,29+,30-,33+,34-,35-/m0/s1

> <INCHI_KEY>
NEQYIACPWWTVKN-CANKVHNSSA-N

> <FORMULA>
C35H49ClO14

> <MOLECULAR_WEIGHT>
729.21

> <EXACT_MASS>
728.281084

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
72.81656706889866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'S,2R,2'S,3'R,4'R,7'R,8'S,12'S,13'S,14'R,15'R,16'R)-2',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-15'-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.1396693659999997

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.368117523578114

> <JCHEM_PKA_STRONGEST_BASIC>
-3.949985395186933

> <JCHEM_POLAR_SURFACE_AREA>
190.55999999999997

> <JCHEM_REFRACTIVITY>
170.06200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,2'S,3'R,4'R,7'R,8'S,12'S,13'S,14'R,15'R,16'R)-2',14',16'-tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-15'-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.026  -4.543  -0.093  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.187  -3.285  -0.557  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.306  -2.779  -1.695  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.208  -2.999  -1.546  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.107  -1.840  -1.020  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.453  -2.400  -1.012  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.155  -2.408  -2.180  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.737  -2.000  -3.254  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.543  -2.979  -1.939  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.397  -2.888  -3.202  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.449  -4.427  -1.466  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.813  -1.266   0.442  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.668  -2.507   1.364  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.480  -0.326   0.403  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.304  -0.051   1.717  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.790  -0.751   2.865  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.269   0.005   3.879  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.120  -0.861   5.037  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.178   1.223   3.863  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.845  -0.341   1.584  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.370   0.546   0.594  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.563  -0.031   2.920  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.898   1.434   3.163  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.799  -0.872   2.818  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.826  -0.732   3.459  0.00  0.00           O+0
HETATM   26  O   UNK     0      -4.602  -1.872   1.920  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.259  -1.815   1.358  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.384  -2.483  -0.050  0.00  0.00           C+0
HETATM   29 Cl   UNK     0      -4.121  -1.452  -1.311  0.00  0.00          Cl+0
HETATM   30  C   UNK     0      -0.124   1.028  -0.259  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.154   1.755  -1.121  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.101   0.986  -1.699  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.037   1.795   0.358  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.237   3.047  -0.326  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.899   3.997   0.391  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.079   5.234  -0.434  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.268   3.874   1.550  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.309   0.924   0.329  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.734   0.659  -1.028  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.557   1.572  -1.615  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.047   2.540  -1.054  0.00  0.00           O+0
HETATM   42  C   UNK     0       3.763   1.202  -3.067  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.600   2.229  -3.846  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.405   2.030  -5.350  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.088   2.113  -3.502  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.009  -0.409   1.043  0.00  0.00           C+0
HETATM   47  O   UNK     0       3.245  -1.160   1.110  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.717  -1.500   2.339  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.017  -2.229   2.201  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.160  -1.273   3.403  0.00  0.00           O+0
HETATM   51  H   UNK     0      -1.261  -5.212  -0.477  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.679  -4.966   0.667  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.632  -3.339  -2.584  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.497  -1.738  -1.963  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.435  -3.912  -0.985  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.572  -3.238  -2.556  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.078  -1.031  -1.750  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.019  -2.366  -1.165  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.484  -1.851  -3.543  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.408  -3.265  -3.016  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.961  -3.470  -4.022  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.924  -5.049  -2.200  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.445  -4.851  -1.306  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.900  -4.501  -0.521  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.335  -2.928   1.328  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.374  -3.302   1.097  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.883  -2.285   2.411  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.192  -0.783  -0.269  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.248   1.030   1.893  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.766  -0.292   5.712  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.777  -1.177   5.574  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.681  -1.732   4.692  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.224   0.209   0.257  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.014  -0.431   3.780  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.362   1.560   4.148  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.999   2.057   3.138  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.612   1.821   2.427  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.660  -2.472   2.002  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.178  -3.233   0.069  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.105   2.833  -1.214  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.153   1.364  -1.253  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.760   2.008   1.397  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.747   5.924   0.090  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.536   4.980  -1.395  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.112   5.719  -0.587  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.132   1.419   0.858  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.244   0.221  -3.108  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.766   1.126  -3.518  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.266   3.243  -3.592  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.717   1.028  -5.663  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.990   2.761  -5.919  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.353   2.160  -5.627  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.672   2.853  -4.060  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.477   1.120  -3.753  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.269   2.286  -2.437  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.718  -0.125   2.060  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.439  -2.409   3.194  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.726  -1.622   1.631  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.851  -3.190   1.708  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2   28    1    3                                                  
CONECT    3    4    2   53   54                                             
CONECT    4    5    3   55   56                                             
CONECT    5    4   12    6   57                                             
CONECT    6    5    7                                                       
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   58                                             
CONECT   10    9   59   60   61                                             
CONECT   11    9   62   63   64                                             
CONECT   12   13   14    5   46                                             
CONECT   13   12   65   66   67                                             
CONECT   14   68   12   15   30                                             
CONECT   15   16   20   14   69                                             
CONECT   16   17   15                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   70   71   72                                             
CONECT   19   17                                                            
CONECT   20   21   27   15   22                                             
CONECT   21   20   73                                                       
CONECT   22   20   24   23   74                                             
CONECT   23   22   75   76   77                                             
CONECT   24   22   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   28   20   26   78                                             
CONECT   28   27    2   29   79                                             
CONECT   29   28                                                            
CONECT   30   33   31   32   14                                             
CONECT   31   30   32   80   81                                             
CONECT   32   30   31                                                       
CONECT   33   38   30   34   82                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   83   84   85                                             
CONECT   37   35                                                            
CONECT   38   46   33   39   86                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   87   88                                             
CONECT   43   42   44   45   89                                             
CONECT   44   43   90   91   92                                             
CONECT   45   43   93   94   95                                             
CONECT   46   38   47   12   96                                             
CONECT   47   46   48                                                       
CONECT   48   47   50   49                                                  
CONECT   49   48   97   98   99                                             
CONECT   50   48                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   18                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   44                                                            
CONECT   92   44                                                            
CONECT   93   45                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   46                                                            
CONECT   97   49                                                            
CONECT   98   49                                                            
CONECT   99   49                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  204    0
END

RDKit          3D

99102  0  0  0  0  0  0  0  0999 V2000
   -2.0265   -4.5434   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -3.2850   -0.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -2.7791   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -2.9987   -1.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1074   -1.8402   -1.0195 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4528   -2.4003   -1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -2.4077   -2.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -2.0002   -3.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -2.9789   -1.9394 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3969   -2.8876   -3.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485   -4.4266   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.2657    0.4423 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6678   -2.5073    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -0.3258    0.4032 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3039   -0.0512    1.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7896   -0.7509    2.8653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    0.0051    3.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202   -0.8610    5.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    1.2226    3.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -0.3406    1.5843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3701    0.5459    0.5942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5633   -0.0310    2.9201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8981    1.4344    3.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -0.8715    2.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8259   -0.7316    3.4586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6023   -1.8720    1.9196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -1.8153    1.3580 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3836   -2.4828   -0.0504 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1211   -1.4515   -1.3110 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    1.0284   -0.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1543    1.7548   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1011    0.9856   -1.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    1.7950    0.3579 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2366    3.0468   -0.3261 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    3.9969    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    5.2336   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    3.8737    1.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.9243    0.3289 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7343    0.6593   -1.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570    1.5717   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0474    2.5398   -1.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7630    1.2021   -3.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001    2.2288   -3.8456 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4050    2.0305   -5.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0878    2.1130   -3.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -0.4089    1.0430 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2453   -1.1604    1.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166   -1.5002    2.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0174   -2.2294    2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601   -1.2731    3.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -5.2118   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -4.9662    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321   -3.3394   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968   -1.7379   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4345   -3.9120   -0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -3.2382   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -1.0310   -1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192   -2.3658   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836   -1.8505   -3.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -3.2646   -3.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9614   -3.4695   -4.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9238   -5.0491   -2.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4449   -4.8513   -1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996   -4.5006   -0.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3347   -2.9279    1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -3.3016    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8831   -2.2855    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -0.7830   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    1.0297    1.8927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -0.2916    5.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.1768    5.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -1.7325    4.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.2090    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -0.4309    3.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617    1.5595    4.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994    2.0574    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6116    1.8205    2.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595   -2.4716    2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1783   -3.2335    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1046    2.8331   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527    1.3638   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    2.0080    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7465    5.9237    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    4.9804   -1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    5.7187   -0.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    1.4194    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    0.2207   -3.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    1.1262   -3.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    3.2427   -3.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    1.0279   -5.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9905    2.7609   -5.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    2.1602   -5.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715    2.8531   -4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4769    1.1200   -3.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.2861   -2.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180   -0.1252    2.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392   -2.4089    3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256   -1.6221    1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515   -3.1902    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
 46 38  1  0
  7  9  1  0
 38 33  1  0
 14 68  1  6
 33 30  1  0
 20 21  1  6
  5  4  1  0
 16 17  1  0
 12 13  1  1
 17 18  1  0
 27 28  1  0
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 15 16  1  0
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 15 14  1  0
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 20 22  1  0
 33 34  1  0
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 38 39  1  0
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  6  7  1  0
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 45 95  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1's,2R,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',14',16'-Tris(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-15'-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₃₅H₄₉ClO₁₄

Average Mass

729.2100 Da

Monoisotopic Mass

728.28108 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@]([H])(C(=O)O[C@@]1([H])[C@@]([H])(Cl)C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]3(OC3([H])[H])[C@]1([H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H49ClO14/c1-15(2)13-23(40)49-25-28(45-19(7)37)33(10)22(48-31(41)16(3)4)12-11-17(5)24(36)27-35(43,18(6)32(42)50-27)30(47-21(9)39)26(33)34(14-44-34)29(25)46-20(8)38/h15-16,18,22,24-30,43H,5,11-14H2,1-4,6-10H3/t18-,22-,24-,25+,26+,27-,28-,29+,30-,33+,34-,35-/m0/s1

InChI Key

NEQYIACPWWTVKN-CANKVHNSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Junceella fragilis	JEOL database	Sung, P.-J., et al, Tetrahedron 64, 4224 (2008)
Junceella juncea	JEOL database	Sung, P.-J., et al, Tetrahedron 64, 4224 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Hexacarboxylic acid or derivatives
Briarane diterpenoid
Fatty acid ester
Fatty acyl
Gamma butyrolactone
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Oxacycle
Carboxylic acid derivative
Dialkyl ether
Oxirane
Organoheterocyclic compound
Ether
Organooxygen compound
Alkyl halide
Alcohol
Alkyl chloride
Organic oxygen compound
Organic oxide
Carbonyl group
Organohalogen compound
Hydrocarbon derivative
Organochloride
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	3.42	ALOGPS
logP	3.14	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	190.56 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	170.06 m³·mol⁻¹	ChemAxon
Polarizability	72.82 Å³	ChemAxon
Number of Rings	4	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

27023767

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24879023

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sung, P.-J., et al. (2008). Sung, P.-J., et al, Tetrahedron 64, 4224 (2008). Tetrahedron.

Showing NP-Card for junceol B (NP0037348)

MOL for NP0037348 (junceol B)

3D MOL for NP0037348 (junceol B)

3D SDF for NP0037348 (junceol B)

3D-SDF for NP0037348 (junceol B)

PDB for NP0037348 (junceol B)

3D PDB for NP0037348 (junceol B)

SMILES for NP0037348 (junceol B)

INCHI for NP0037348 (junceol B)

Structure for NP0037348 (junceol B)

3D Structure for NP0037348 (junceol B)