NP-MRD: Showing NP-Card for (1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate (NP0190880)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 07:37:54 UTC

Updated at

2022-09-04 07:37:54 UTC

NP-MRD ID

NP0190880

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate

Description

(1S,2S,5R,6R,10S,11R,12S,13S,14S,15S,17R,18S)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]Octadecan-12-yl 2-methylpropanoate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. (1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate is found in Entandrophragma candollei. Based on a literature review very few articles have been published on (1S,2S,5R,6R,10S,11R,12S,13S,14S,15S,17R,18S)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]Octadecan-12-yl 2-methylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209372D          

 49 54  0  0  1  0            999 V2000
   -3.5322    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    1.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -0.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6234   -0.3973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4104   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.1959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1890   -0.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.9649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7560   -1.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -2.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -1.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5251   -1.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9523   -1.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -2.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -3.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3099   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1392   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    0.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9981    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    2.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1849    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.5201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8094    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    0.5431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3385    1.3676    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  2  0  0  0  0
 36 42  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 29 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
  6 48  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END

     RDKit          2D

 95100  0  0  0  0  0  0  0  0999 V2000
   -0.4635  -11.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865  -10.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635   -9.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -9.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2865   -7.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -7.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -9.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -5.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -3.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982   -5.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5128   -4.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -5.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -5.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767   -7.3076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095   -2.0850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0796   -0.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891    0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665    1.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500   -1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045   -0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8994   -1.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9352   -3.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5444   -2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -3.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -5.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -5.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135  -13.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355  -12.5689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626  -11.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -9.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0126   -7.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359   -6.9091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500  -10.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -9.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -9.1873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9615   -6.5444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -7.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   -4.6955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -2.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828   -1.1093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3172   -4.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9024   -6.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4814   -4.8356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -6.7490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3992   -3.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -1.1715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926   -1.5043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8986    0.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1517    1.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1701   -0.9183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9030    1.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    0.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -0.9361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -0.3117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    0.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3957   -1.9780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5025   -3.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -1.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877    0.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328   -2.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673   -2.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -3.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -4.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -5.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -5.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -5.6904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1650   -6.8447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049   -3.9434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  6
 10 48  1  0
 48 49  1  6
 48 46  1  0
 46 47  1  6
 46 45  1  0
 45 44  1  0
 44 42  1  0
 42 43  1  6
 42 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 41  2  0
 41 40  1  0
 40 39  1  0
 39 38  2  0
 31 29  1  0
 29 30  1  6
 29 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 22 12  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 48  6  1  0
 29 46  1  0
 17  7  1  0
 12 10  1  0
 36 42  1  0
 38 37  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  1
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 11 61  1  0
 49 93  1  0
 49 94  1  0
 49 95  1  0
 47 92  1  0
 45 90  1  0
 45 91  1  0
 44 88  1  0
 44 89  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
 31 78  1  1
 32 79  1  0
 32 80  1  0
 36 81  1  1
 41 84  1  0
 39 83  1  0
 38 82  1  0
 30 77  1  0
 22 69  1  1
 26 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 15 62  1  0
 15 63  1  0
 15 64  1  0
 17 65  1  6
 20 66  1  0
 20 67  1  0
 20 68  1  0
M  END


  Mrv1652309042209372D          

 49 54  0  0  1  0            999 V2000
   -3.5322    0.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    1.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525   -0.1525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.4349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6234   -0.3973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4104   -0.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -0.1959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1890   -0.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.9649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7560   -1.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203   -2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -2.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964   -1.1693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5251   -1.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -2.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357   -1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677   -0.8888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9523   -1.5565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958   -2.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009   -2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9214   -2.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650   -3.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.1147    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3099   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6123    0.0242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1392   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9524   -0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2387    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    0.9368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9981    1.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0519    3.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8256    2.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924    1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    0.7979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1849    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.5201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8094    1.2031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692    0.5431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3385    1.3676    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  2  0  0  0  0
 36 42  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 29 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
  6 48  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0190880

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@@]1(O)CC[C@]4(C)[C@H](CC(=O)O[C@H]4C4=COC=C4)[C@@]1(O)[C@H](OC(=O)C(C)C)[C@@]3(OC(C)=O)[C@H]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H46O14/c1-17(2)26(40)48-28-34(43)22-14-24(39)47-25(20-9-12-45-15-20)29(22,5)10-11-32(34,41)31(7)21(13-23(38)44-8)30(6)16-33(31,42)35(28,49-19(4)37)27(30)46-18(3)36/h9,12,15,17,21-22,25,27-28,41-43H,10-11,13-14,16H2,1-8H3/t21-,22-,25-,27-,28-,29+,30-,31-,32-,33+,34+,35-/m0/s1

> <INCHI_KEY>
LLFKRDMSPBDRKP-PPICSAEPSA-N

> <FORMULA>
C35H46O14

> <MOLECULAR_WEIGHT>
690.739

> <EXACT_MASS>
690.288756161

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
24.426740591213772

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,6R,10S,11R,12S,13S,14S,15S,17R,18S)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-12-yl 2-methylpropanoate

> <JCHEM_LOGP>
0.988801482999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.104627277509017

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.294427647630354

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8887007644403035

> <JCHEM_POLAR_SURFACE_AREA>
205.33

> <JCHEM_REFRACTIVITY>
162.78899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,6R,10S,11R,12S,13S,14S,15S,17R,18S)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0^{2,11}.0^{5,10}.0^{13,17}]octadecan-12-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.593   1.660   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.154   2.208   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.960   1.236   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.205  -0.285   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.521   1.784   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.326   0.812   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.164  -0.742   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.633  -1.204   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.397   0.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.698  -0.366   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.220  -0.125   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.154  -1.801   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.411  -3.320   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.225  -4.301   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.481  -5.820   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.314  -4.237   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.367  -2.183   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.980  -3.595   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.510  -3.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.124  -5.182   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.427  -2.532   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.740  -1.659   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.644  -2.905   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.017  -4.312   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.485  -4.472   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.922  -5.558   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.453  -5.398   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.295  -6.965   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.358  -0.214   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.312  -1.423   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.876   0.045   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.860  -1.140   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.378  -0.881   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.361  -2.066   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.912   0.564   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.929   1.749   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.463   3.193   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.609   4.474   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.563   5.683   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       9.008   5.148   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.946   3.610   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.411   1.489   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.945   2.934   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.427   2.674   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.909   2.415   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.375   0.971   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.511   2.246   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.689   1.014   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.632   2.553   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8    9   17                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12   48                                             
CONECT   11   10                                                            
CONECT   12   10   13   17   22                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12    7   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   12   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   22   30   31   46                                             
CONECT   30   29                                                            
CONECT   31   29   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   36   31   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   29   47   48                                             
CONECT   47   46                                                            
CONECT   48   46    6   10   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
(1S,2S,5R,6R,10S,11R,12S,13S,14S,15S,17R,18S)-13,14-Bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0,.0,.0,]octadecan-12-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₅H₄₆O₁₄

Average Mass

690.7390 Da

Monoisotopic Mass

690.28876 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1[C@]2(C)C[C@@]3(O)[C@]1(C)[C@@]1(O)CC[C@]4(C)[C@H](CC(=O)O[C@H]4C4=COC=C4)[C@@]1(O)[C@H](OC(=O)C(C)C)[C@@]3(OC(C)=O)[C@H]2OC(C)=O

InChI Identifier

InChI=1S/C35H46O14/c1-17(2)26(40)48-28-34(43)22-14-24(39)47-25(20-9-12-45-15-20)29(22,5)10-11-32(34,41)31(7)21(13-23(38)44-8)30(6)16-33(31,42)35(28,49-19(4)37)27(30)46-18(3)36/h9,12,15,17,21-22,25,27-28,41-43H,10-11,13-14,16H2,1-8H3/t21-,22-,25-,27-,28-,29+,30-,31-,32-,33+,34+,35-/m0/s1

InChI Key

LLFKRDMSPBDRKP-PPICSAEPSA-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
Entandrophragma candollei	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Mexicanolide
Prostaglandin skeleton
Steroid lactone
Eicosanoid
Oxosteroid
2-oxosteroid
3-oxasteroid
Steroid
Pentacarboxylic acid or derivatives
Naphthopyran
Naphthalene
Delta valerolactone
Delta_valerolactone
Pyran
Fatty acyl
Oxane
Heteroaromatic compound
Cyclic alcohol
Methyl ester
Furan
Tertiary alcohol
Carboxylic acid ester
Lactone
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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

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

163028606

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate (NP0190880)

MOL for NP0190880 ((1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate)

3D MOL for NP0190880 ((1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate)

3D SDF for NP0190880 ((1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate)

3D-SDF for NP0190880 ((1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate)

PDB for NP0190880 ((1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate)

3D PDB for NP0190880 ((1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate)

SMILES for NP0190880 ((1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate)

INCHI for NP0190880 ((1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate)

Structure for NP0190880 ((1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate)

3D Structure for NP0190880 ((1s,2s,5r,6r,10s,11r,12s,13s,14s,15s,17r,18s)-13,14-bis(acetyloxy)-6-(furan-3-yl)-2,11,17-trihydroxy-18-(2-methoxy-2-oxoethyl)-1,5,15-trimethyl-8-oxo-7-oxapentacyclo[13.2.1.0²,¹¹.0⁵,¹⁰.0¹³,¹⁷]octadecan-12-yl 2-methylpropanoate)