NP-MRD: Showing NP-Card for (1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate (NP0169859)

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Record Information

Version

2.0

Created at

2022-09-03 05:53:49 UTC

Updated at

2022-09-03 05:53:49 UTC

NP-MRD ID

NP0169859

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate

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',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-15'-yl 4-methylpentanoate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. (1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate is found in Junceella juncea. 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',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-15'-yl 4-methylpentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207532D          

 49 52  0  0  1  0            999 V2000
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1218    3.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371    2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3339    3.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    2.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6208    2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    3.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  1  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  1  0  0  0
 12 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 36 45  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END

     RDKit          3D

 96 99  0  0  0  0  0  0  0  0999 V2000
   -4.7727   -2.7107   -1.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465   -2.1868   -0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -2.8250   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -2.0502    1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405   -1.9149    1.2320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7482   -2.4913    2.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250   -3.6781    2.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3315   -4.0861    3.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -4.4066    1.6099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7514   -0.5327    0.9321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0745    0.2896    2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3274    0.0073   -0.3325 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3687    1.0392   -0.3166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8383    1.5648    0.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731    2.9033    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071    3.3563    2.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4242    3.7148    0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    0.6040   -1.1219 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2673   -0.4580   -1.9394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1058    1.7393   -1.9888 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3672    1.3772   -3.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3013    2.2370   -1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6713    3.4211   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8792    1.0563   -0.7687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7705    0.2830   -0.2473 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2345   -1.1048   -0.1154 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9573   -1.2869   -0.6407 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    0.5111   -1.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2914    0.6211   -2.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4997   -0.3714   -2.0338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    1.5366   -0.4685 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3696    2.2397   -1.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1405    4.2873   -2.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123    4.2144   -0.8440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.7205    0.4674 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5617    0.4128   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    0.8626    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396    1.5835    1.0560 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    0.4197   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    0.8807   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6794    0.3911    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853   -1.1223    0.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0969    0.9167    1.1331 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -0.5868    0.9079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3060   -1.6008    0.0892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760   -2.4972    0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437   -3.5594   -0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013   -2.4047    1.6764 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1505   -2.5920    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -1.0787    1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -2.5703    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4021   -4.4405    3.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438   -3.2111    4.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0884    0.1704    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5989    0.7845    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6532    1.3813    1.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    0.6624   -1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9160   -0.7051   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.3906   -1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4345    1.9610   -0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207    0.7712    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6918   -1.5081    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2060   -0.7386    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -4.5355    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529   -3.4516   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -3.5045   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
 43 42  1  0
 42 44  1  0
 42 41  1  0
 41 40  1  0
 40 38  1  0
 38 39  2  0
 38 37  1  0
 37 36  1  0
 36 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 28  1  0
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 29 30  1  0
 28 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  6
 18 20  1  0
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 20 22  1  0
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  2  1  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  5 10  1  0
 10 11  1  1
 10 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  2  0
 45 36  1  0
 28 30  1  6
 10 12  1  0
 25 18  1  0
 43 87  1  0
 43 88  1  0
 43 89  1  0
 42 86  1  0
 44 90  1  0
 44 91  1  0
 44 92  1  0
 41 84  1  0
 41 85  1  0
 40 82  1  0
 40 83  1  0
 36 81  1  1
 31 77  1  1
 34 78  1  0
 34 79  1  0
 34 80  1  0
 29 75  1  0
 29 76  1  0
 12 63  1  6
 13 64  1  6
 16 65  1  0
 16 66  1  0
 16 67  1  0
 19 68  1  0
 20 69  1  6
 21 70  1  0
 21 71  1  0
 21 72  1  0
 25 73  1  1
 26 74  1  1
  1 50  1  0
  1 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
  8 57  1  0
  8 58  1  0
  8 59  1  0
 11 60  1  0
 11 61  1  0
 11 62  1  0
 45 93  1  1
 48 94  1  0
 48 95  1  0
 48 96  1  0
M  END


  Mrv1652309032207532D          

 49 52  0  0  1  0            999 V2000
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1218    3.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8363    2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6075    1.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6371    2.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3339    3.2276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1728    2.9055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6208    2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9933    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    2.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3289    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620    3.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  1  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  1  0  0  0
 12 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 36 45  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0169859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H47ClO14/c1-15(2)10-13-23(40)48-25-28(45-19(6)37)32(9)22(44-18(5)36)12-11-16(3)24(35)27-34(42,17(4)31(41)49-27)30(47-21(8)39)26(32)33(14-43-33)29(25)46-20(7)38/h15,17,22,24-30,42H,3,10-14H2,1-2,4-9H3/t17-,22-,24-,25+,26+,27-,28-,29+,30-,32+,33-,34-/m0/s1

> <INCHI_KEY>
LJWHKXUZGPFDPH-NEVDJYQNSA-N

> <FORMULA>
C34H47ClO14

> <MOLECULAR_WEIGHT>
715.19

> <EXACT_MASS>
714.2654339

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.75742908696935

> <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',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-15'-yl 4-methylpentanoate

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
2.340715905666666

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.368117523588534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9499853951823747

> <JCHEM_POLAR_SURFACE_AREA>
190.55999999999997

> <JCHEM_REFRACTIVITY>
165.46160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.94e-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',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0^{3,7}]heptadecane]-15'-yl 4-methylpentanoate

> <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      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.336  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.001  10.010   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667  12.320   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.335   7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.694   6.468   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -9.028   5.082   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.601   3.602   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.523   5.452   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.090   6.025   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.656   5.424   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.625   4.279   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -11.188   5.263   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -11.958   3.929   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0     -11.814   6.670   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -10.669   7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM   27 Cl   UNK     0     -12.003  10.010   0.000  0.00  0.00          Cl+0
HETATM   28  C   UNK     0      -6.668   5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.438   4.056   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.208   5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -1.796   5.852   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.796   7.392   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.000   7.700   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.334   5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   12   45                                             
CONECT   11   10                                                            
CONECT   12   10   13   28                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   18   26                                                  
CONECT   26   25    2   27                                                  
CONECT   27   26                                                            
CONECT   28   12   29   30   31                                             
CONECT   29   28   30                                                       
CONECT   30   29   28                                                       
CONECT   31   28   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   36   10   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
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',12',14',16'-Tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0,]heptadecane]-15'-yl 4-methylpentanoic acid	Generator

Chemical Formula

C₃₄H₄₇ClO₁₄

Average Mass

715.1900 Da

Monoisotopic Mass

714.26543 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)CCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@H]3[C@@H](Cl)C(=C)CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1OC(C)=O

InChI Identifier

InChI=1S/C34H47ClO14/c1-15(2)10-13-23(40)48-25-28(45-19(6)37)32(9)22(44-18(5)36)12-11-16(3)24(35)27-34(42,17(4)31(41)49-27)30(47-21(8)39)26(32)33(14-43-33)29(25)46-20(7)38/h15,17,22,24-30,42H,3,10-14H2,1-2,4-9H3/t17-,22-,24-,25+,26+,27-,28-,29+,30-,32+,33-,34-/m0/s1

InChI Key

LJWHKXUZGPFDPH-NEVDJYQNSA-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
Junceella juncea	LOTUS Database	35616633

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	3.26	ALOGPS
logP	2.34	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.37	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	190.56 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	165.46 m³·mol⁻¹	ChemAxon
Polarizability	70.76 Å³	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

27024116

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42603560

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate (NP0169859)

MOL for NP0169859 ((1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

3D MOL for NP0169859 ((1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

3D SDF for NP0169859 ((1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

3D-SDF for NP0169859 ((1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

PDB for NP0169859 ((1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

3D PDB for NP0169859 ((1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

SMILES for NP0169859 ((1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

INCHI for NP0169859 ((1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

Structure for NP0169859 ((1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)

3D Structure for NP0169859 ((1's,2r,2's,3'r,4'r,7'r,8's,12's,13's,14'r,15'r,16'r)-2',12',14',16'-tetrakis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-9'-methylidene-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 4-methylpentanoate)