NP-MRD: Showing NP-Card for 2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate (NP0287767)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 17:08:27 UTC

Updated at

2022-09-09 17:08:27 UTC

NP-MRD ID

NP0287767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate

Description

2',14'-Bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-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. 2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate is found in Junceella juncea. 2',14'-Bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]Heptadecane]-15'-yl 3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520072D          

 53 56  0  0  0  0            999 V2000
   -0.1826   -1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    2.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    1.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    3.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    3.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    4.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    3.5066    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    1.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323    0.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    1.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    0.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    3.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    4.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    4.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    5.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    4.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 16 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END

     RDKit          3D

108111  0  0  0  0  0  0  0  0999 V2000
   -6.2912    0.8574   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0311    0.6849   -1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0751    1.7726   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    1.3564   -0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    0.7420    0.4210 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0875    1.7912    1.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468    2.0763    2.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    1.3464    2.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7656    3.1776    3.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    3.0831    4.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    4.5338    2.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -0.1282    0.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0469   -0.5979    1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    0.7741    0.3987 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1274    2.0728   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    3.2374    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    4.6019    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020    3.0377    1.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2874    0.1352   -0.3408 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5302    0.7293   -0.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2717    1.4269   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7885    1.5496   -2.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    1.9786   -0.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2307    2.7574   -1.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5416    3.2752   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4398    1.9416   -3.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -1.3000    0.0030 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4609   -1.6120    0.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547   -2.2509    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8132   -2.5626   -0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843   -2.5815    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7964   -1.6070    1.8534 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809   -0.2658    2.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -2.1513    2.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -2.1109    0.1580 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3464   -3.5160    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -2.8563    1.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9592   -1.2790   -0.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9804   -2.1266   -0.9233 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9697   -1.8875   -2.3613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -2.6199   -3.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634   -2.2740   -4.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -3.6054   -2.9267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3071   -2.4556   -0.5398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3454   -2.7621    0.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7155   -3.8761   -0.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9206   -4.1462   -2.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1176   -3.8325   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5384   -4.6937    0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5900   -2.6956   -0.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -1.7438   -0.8029 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6171   -0.6448   -1.7806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9704   -1.0085   -2.9225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6093    1.7851   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0022    0.0673   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    2.4566   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    2.4080   -1.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2774    0.8141   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1436    2.3841   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    0.2718    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    3.1710    4.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    2.1528    3.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    3.9778    3.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    3.1249    5.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885    5.2268    3.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2819    4.4149    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    4.9665    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5644   -1.4799    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.1976    2.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -0.7655    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    0.9213    1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566    4.7330   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    4.8646   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    5.3738    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0907    0.3528   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    1.0850   -0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5393    2.6253    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165    3.5892   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6312    4.3444   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289    3.1995   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3590    2.7258   -1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    1.8835   -3.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    2.4251   -3.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    0.9182   -2.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066   -1.7344   -0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958   -2.7237    2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -3.5830    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -1.5190    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   -0.3987    3.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184    0.4733    2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5273    0.1116    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3047   -3.0253    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103   -2.5464    3.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3681   -1.3787    3.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   -3.9298    0.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -4.3692    0.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4131   -0.8212   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721   -3.1568   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5267   -2.2312   -5.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -1.2662   -4.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817   -3.0054   -5.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -3.5095    1.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088   -4.6483   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8529   -4.8042   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1835   -4.8855   -2.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1578   -3.3316   -3.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9332   -1.2687    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675   -0.4114   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 24 26  1  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 20  1  0
 20 19  1  0
 19 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 27 35  1  0
 35 36  1  0
 36 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  2  0
 39 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52  2  1  0
  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  2  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
  5 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 19  1  0
 35 37  1  1
 12 38  1  0
 51 44  1  0
 25 79  1  0
 25 80  1  0
 25 81  1  0
 24 78  1  0
 26 82  1  0
 26 83  1  0
 26 84  1  0
 23 76  1  0
 23 77  1  0
 19 75  1  6
 27 85  1  6
 31 86  1  0
 31 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 34 94  1  0
 36 95  1  0
 36 96  1  0
 38 97  1  6
 39 98  1  6
 42 99  1  0
 42100  1  0
 42101  1  0
 45102  1  0
 46103  1  1
 47104  1  0
 47105  1  0
 47106  1  0
 51107  1  1
 52108  1  6
  1 54  1  0
  1 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  1
  9 61  1  0
 10 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 11 67  1  0
 13 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  1
 17 72  1  0
 17 73  1  0
 17 74  1  0
M  END


  Mrv1533004161520072D          

 53 56  0  0  0  0            999 V2000
   -0.1826   -1.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0276   -0.3687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1680    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780    2.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    1.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0514    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    2.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9515    3.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    3.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3781    3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616    4.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8047    3.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    3.5066    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    1.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9610    0.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3323    0.2555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    1.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0212    1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313    2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9745    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7112    1.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277    0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    2.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5478    1.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    0.4609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0974   -1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341   -1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506   -2.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    3.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    4.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    4.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    5.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    4.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 16 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0287767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)OC1C(OC(=O)CC(C)C)C2(CO2)C2C(OC(C)=O)C3(O)C(C)C(=O)OC3C(Cl)C(=C)CCC(OC(=O)C(C)C)C2(C)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H55ClO14/c1-17(2)14-25(42)51-28-31(48-22(9)40)36(11)24(50-34(44)19(5)6)13-12-20(7)27(39)30-38(46,21(8)35(45)53-30)33(49-23(10)41)29(36)37(16-47-37)32(28)52-26(43)15-18(3)4/h17-19,21,24,27-33,46H,7,12-16H2,1-6,8-11H3

> <INCHI_KEY>
BTRVIPRZUXBVNW-UHFFFAOYSA-N

> <FORMULA>
C38H55ClO14

> <MOLECULAR_WEIGHT>
771.29

> <EXACT_MASS>
770.3280342

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.49783397762992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-16'-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
4.571792974333334

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.3681175235726

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9499853951893433

> <JCHEM_POLAR_SURFACE_AREA>
190.55999999999997

> <JCHEM_REFRACTIVITY>
183.8385000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-16'-yl 3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -0.341  -2.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.034  -2.074   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.322  -2.919   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.122  -0.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.497   0.156   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.785  -0.688   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.584   1.694   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.960   2.387   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.047   3.924   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.759   4.769   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.384   4.076   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.296   2.538   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.096   4.920   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.422   4.618   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.134   5.462   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.509   6.155   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.885   6.848   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.172   6.004   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.548   6.697   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.635   8.234   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.836   5.852   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      12.211   6.546   0.000  0.00  0.00          Cl+0
HETATM   23  C   UNK     0      10.748   4.315   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.832   3.221   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.127   1.852   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      11.820   0.477   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.932   2.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.514   1.016   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.373   3.622   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.530   2.609   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.085   4.466   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.998   2.929   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.286   2.084   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.661   2.777   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.198   0.547   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.710   3.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.623   2.236   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.160   2.148   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.316   0.860   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.247   1.542   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.160   0.005   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.448  -0.839   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.823  -0.146   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.361  -2.377   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.648  -3.221   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.024  -2.528   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.561  -4.759   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       4.222   6.999   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.309   8.537   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.684   9.230   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       3.021   9.381   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.646   8.688   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.108  10.919   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   40                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15   16   36                                             
CONECT   15   14                                                            
CONECT   16   14   17   48                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   23   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31   14   37                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37   39                                                       
CONECT   39   38   37                                                       
CONECT   40   37    8   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   16   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

View in JSmol

Synonyms

Value	Source
2',14'-Bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-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
2',14'-Bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-15'-yl 3-methylbutanoic acid	Generator

Chemical Formula

C₃₈H₅₅ClO₁₄

Average Mass

771.2900 Da

Monoisotopic Mass

770.32803 Da

IUPAC Name

2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-15'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecane]-16'-yl 3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)OC1C(OC(=O)CC(C)C)C2(CO2)C2C(OC(C)=O)C3(O)C(C)C(=O)OC3C(Cl)C(=C)CCC(OC(=O)C(C)C)C2(C)C1OC(C)=O

InChI Identifier

InChI=1S/C38H55ClO14/c1-17(2)14-25(42)51-28-31(48-22(9)40)36(11)24(50-34(44)19(5)6)13-12-20(7)27(39)30-38(46,21(8)35(45)53-30)33(49-23(10)41)29(36)37(16-47-37)32(28)52-26(43)15-18(3)4/h17-19,21,24,27-33,46H,7,12-16H2,1-6,8-11H3

InChI Key

BTRVIPRZUXBVNW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
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	3.72	ALOGPS
logP	4.57	ChemAxon
logS	-4.2	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	15	ChemAxon
Refractivity	183.84 m³·mol⁻¹	ChemAxon
Polarizability	78.5 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74342623

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate (NP0287767)

MOL for NP0287767 (2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate)

3D MOL for NP0287767 (2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate)

3D SDF for NP0287767 (2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate)

3D-SDF for NP0287767 (2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate)

PDB for NP0287767 (2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate)

3D PDB for NP0287767 (2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate)

SMILES for NP0287767 (2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate)

INCHI for NP0287767 (2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate)

Structure for NP0287767 (2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate)

3D Structure for NP0287767 (2',14'-bis(acetyloxy)-8'-chloro-3'-hydroxy-4',13'-dimethyl-16'-[(3-methylbutanoyl)oxy]-9'-methylidene-12'-[(2-methylpropanoyl)oxy]-5'-oxo-6'-oxaspiro[oxirane-2,17'-tricyclo[11.4.0.0³,⁷]heptadecan]-15'-yl 3-methylbutanoate)