NP-MRD: Showing NP-Card for (1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate (NP0169134)

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Record Information

Version

2.0

Created at

2022-09-03 05:02:33 UTC

Updated at

2022-09-03 05:02:33 UTC

NP-MRD ID

NP0169134

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate

Description

Isoterracinolide B belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. (1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate is found in Euphorbia terracina. Based on a literature review very few articles have been published on Isoterracinolide B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032207022D          

 56 59  0  0  1  0            999 V2000
    2.8482    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    2.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    0.4396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0644    0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4226    1.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    2.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288   -0.1809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8871    0.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508   -1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699   -1.9498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1054   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116   -2.6930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7413   -3.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571   -2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285   -3.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -2.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8909   -3.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -3.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -2.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4066   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -3.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -4.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -2.1255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3815   -1.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -1.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -0.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5942    0.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1706   -0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -2.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578   -1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -2.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -1.7286    0.0000 C   0  0  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 46 56  1  0  0  0  0
 56 38  1  6  0  0  0
 29 56  1  0  0  0  0
M  END

     RDKit          3D

108111  0  0  0  0  0  0  0  0999 V2000
    2.9496    4.8898   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3488    4.8246    0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    3.4572    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    3.2562    1.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    2.4518   -0.5581 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    1.1393   -0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4613    0.1352   -0.4948 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4637    0.5831   -1.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641   -0.0472   -2.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293    0.5665   -3.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3405   -1.1307   -2.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -0.3238    0.7935 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5720    0.3760    1.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    1.1922    2.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890    1.9518    3.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    1.2510    2.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -1.8126    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3911   -2.0786    1.7198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641   -2.7124   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -2.0940    2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8766   -2.0263    2.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583   -2.8498    1.4502 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4937   -4.1104    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -2.1493    0.8615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3829   -2.6468    1.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839   -1.9450    2.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5029   -2.4316    2.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7867   -0.8281    2.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -1.9476   -0.5921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2105   -2.3355   -1.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -2.8433   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -2.1583   -2.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3165   -2.7810   -3.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -2.3488   -2.4233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1102   -1.8323   -3.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5865   -2.0614   -3.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350   -1.1491   -4.3644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5619   -0.7221   -2.1942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7821   -0.2862   -3.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    0.8994   -3.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968    0.7785   -4.9268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    2.2185   -3.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    2.1869   -2.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1805    0.8844   -1.3482 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6098   -0.0575   -2.2364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1050    0.6395   -0.6902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0319    1.0710    0.6546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    2.1293    1.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    2.7377    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    2.5821    2.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    1.9639    3.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8671    2.3906    4.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    3.4794    5.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4054    4.0893    4.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4490    3.6565    2.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379   -0.6252   -0.8708 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8237    5.5770   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    3.8745   -1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287    5.2422   -2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    5.5529    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1329    5.0919    0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598    1.0966    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0237   -0.7581   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9946    1.6617   -3.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7294    0.4135   -4.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    0.1126   -3.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484   -0.0365    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302    2.9428    3.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    1.4792    4.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    2.1335    3.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785   -3.1511    1.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167   -1.7091    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839   -1.4773    2.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -2.7269   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -2.4486   -0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3207   -3.7465    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210   -2.3685    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3641   -1.3206    3.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -3.3533    2.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177   -4.1841   -0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -5.0010    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3507   -4.4892    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -1.1367    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700   -1.5492    2.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9451   -3.1855    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3509   -2.8389    3.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245   -2.9789   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185   -3.8614   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -2.8928   -0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -2.2242   -4.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   -2.8260   -4.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -3.8515   -3.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7606   -3.0875   -3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0147   -1.9733   -4.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938   -1.3798   -2.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916   -0.1004   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7670    2.9439   -3.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    2.6316   -2.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    3.0358   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    2.2482   -2.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668    0.3708   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    1.3772   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3130    1.1135    3.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    1.9120    5.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    3.8326    6.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0125    4.9502    4.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0725    4.1593    2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038   -0.5434   -0.1335 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  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 24 29  1  0
 29 30  1  6
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  6
 34 35  1  0
 35 36  1  0
 35 37  2  0
 32 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 46 56  1  0
 44  6  1  0
 55 50  1  0
 56 29  1  0
 56 38  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  6 62  1  1
  7 63  1  6
 10 64  1  0
 10 65  1  0
 10 66  1  0
 12 67  1  6
 15 68  1  0
 15 69  1  0
 15 70  1  0
 18 71  1  0
 18 72  1  0
 18 73  1  0
 19 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 21 78  1  0
 22 79  1  1
 23 80  1  0
 23 81  1  0
 23 82  1  0
 24 83  1  1
 27 84  1  0
 27 85  1  0
 27 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 33 90  1  0
 33 91  1  0
 33 92  1  0
 36 93  1  0
 36 94  1  0
 36 95  1  0
 38 96  1  1
 42 97  1  0
 42 98  1  0
 43 99  1  0
 43100  1  0
 45101  1  0
 46102  1  6
 51103  1  0
 52104  1  0
 53105  1  0
 54106  1  0
 55107  1  0
 56108  1  1
M  END


  Mrv1652309032207022D          

 56 59  0  0  1  0            999 V2000
    2.8482    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710    2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    2.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417    0.4396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0644    0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4226    1.2441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    1.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1354    1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164    2.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288   -0.1809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8871    0.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7098    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681    1.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743   -0.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3516   -0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1483    0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1037    0.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7508   -1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926   -1.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699   -1.9498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1054   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116   -2.6930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7413   -3.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -2.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571   -2.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0285   -3.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4541   -2.4104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8909   -3.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0376   -3.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2316   -2.9464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4066   -2.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407   -3.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -4.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -4.9176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -2.1255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3815   -1.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254   -1.0868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -0.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1058    0.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8834   -0.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5942    0.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3479   -0.9854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1706   -0.9241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6351   -1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -2.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578   -1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8160   -0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6388   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7450   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223   -2.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896   -1.7286    0.0000 C   0  0  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 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
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 50 55  1  0  0  0  0
 46 56  1  0  0  0  0
 56 38  1  6  0  0  0
 29 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0169134

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)\C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@@H]3OC(=O)CC[C@]1(O)[C@H](OC(=O)C1=CC=CC=C1)[C@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O16/c1-10-27(45)53-35-30(50-22(3)41)34(52-24(5)43)37(7,8)18-16-21(2)31(51-23(4)42)40(49)20-38(9,56-25(6)44)32-29(40)33(39(35,48)19-17-28(46)54-32)55-36(47)26-14-12-11-13-15-26/h11-16,18,21,29-35,48-49H,10,17,19-20H2,1-9H3/b18-16-/t21-,29+,30-,31-,32+,33+,34+,35+,38+,39-,40+/m0/s1

> <INCHI_KEY>
ZHFSHSINQXHDKT-IPZGQNTESA-N

> <FORMULA>
C40H52O16

> <MOLECULAR_WEIGHT>
788.84

> <EXACT_MASS>
788.325535594

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.86232884753555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4S,6Z,8S,9S,10R,12R,13R,18R,19S)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0^{13,19}]nonadec-6-en-18-yl benzoate

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.679395965666667

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.423929046966553

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.636654989289589

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5356367287904398

> <JCHEM_POLAR_SURFACE_AREA>
224.55999999999997

> <JCHEM_REFRACTIVITY>
190.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S,6Z,8S,9S,10R,12R,13R,18R,19S)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0^{13,19}]nonadec-6-en-18-yl benzoate

> <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       5.317   4.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.852   4.753   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.361   3.359   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.377   4.237   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.051   2.093   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       7.918   0.821   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.454   0.935   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.122   2.322   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.255   3.595   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.719   3.480   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.924   4.982   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.321  -0.338   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.989   1.049   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.525   1.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.194   2.551   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.392  -0.109   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.856  -0.223   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.477   1.269   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.260   0.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.602  -2.138   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.933  -3.525   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.397  -3.640   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.530  -2.367   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.728  -5.027   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.717  -5.658   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.253  -5.543   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.800  -4.798   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.120  -6.816   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.314  -4.499   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.130  -5.806   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.537  -5.829   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.032  -5.500   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.492  -5.491   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.863  -7.031   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.452  -7.649   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.211  -6.737   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.283  -9.180   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.880  -3.968   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.445  -3.407   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.827  -1.997   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.287  -2.029   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.387  -0.563   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.798   0.056   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.249  -0.567   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.709   0.876   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.116  -1.839   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.652  -1.725   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      10.519  -2.998   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.850  -4.385   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.055  -2.883   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.723  -1.496   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.259  -1.382   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      15.126  -2.654   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.457  -4.041   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.922  -4.156   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.447  -3.227   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   44                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    7   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31   56                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34   38                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39   56                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43    6   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47   56                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   50                                                       
CONECT   56   46   38   29                                                  
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂O₁₆

Average Mass

788.8400 Da

Monoisotopic Mass

788.32554 Da

IUPAC Name

(1S,2R,3S,4S,6Z,8S,9S,10R,12R,13R,18R,19S)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0^{13,19}]nonadec-6-en-18-yl benzoate

Traditional Name

(1S,2R,3S,4S,6Z,8S,9S,10R,12R,13R,18R,19S)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0^{13,19}]nonadec-6-en-18-yl benzoate

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)\C=C/[C@H](C)[C@H](OC(C)=O)[C@@]2(O)C[C@@](C)(OC(C)=O)[C@@H]3OC(=O)CC[C@]1(O)[C@H](OC(=O)C1=CC=CC=C1)[C@H]23

InChI Identifier

InChI=1S/C40H52O16/c1-10-27(45)53-35-30(50-22(3)41)34(52-24(5)43)37(7,8)18-16-21(2)31(51-23(4)42)40(49)20-38(9,56-25(6)44)32-29(40)33(39(35,48)19-17-28(46)54-32)55-36(47)26-14-12-11-13-15-26/h11-16,18,21,29-35,48-49H,10,17,19-20H2,1-9H3/b18-16-/t21-,29+,30-,31-,32+,33+,34+,35+,38+,39-,40+/m0/s1

InChI Key

ZHFSHSINQXHDKT-IPZGQNTESA-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
Euphorbia terracina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Tertiary alcohol
Cyclic alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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
logP	2.88	ALOGPS
logP	2.68	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	224.56 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	190.96 m³·mol⁻¹	ChemAxon
Polarizability	78.86 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

8804457

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42618478

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate (NP0169134)

MOL for NP0169134 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

3D MOL for NP0169134 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

3D SDF for NP0169134 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

3D-SDF for NP0169134 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

PDB for NP0169134 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

3D PDB for NP0169134 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

SMILES for NP0169134 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

INCHI for NP0169134 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

Structure for NP0169134 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)

3D Structure for NP0169134 ((1s,2r,3s,4s,6z,8s,9s,10r,12r,13r,18r,19s)-3,4,9,12-tetrakis(acetyloxy)-1,10-dihydroxy-5,5,8,12-tetramethyl-15-oxo-2-(propanoyloxy)-14-oxatricyclo[8.7.2.0¹³,¹⁹]nonadec-6-en-18-yl benzoate)