NP-MRD: Showing NP-Card for (1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate (NP0196457)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 14:33:19 UTC

Updated at

2022-09-04 14:33:19 UTC

NP-MRD ID

NP0196457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate

Description

(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]Hexadecan-10-yl 2-methylpropanoate belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom). (1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate is found in Euphorbia salicifolia. Based on a literature review very few articles have been published on (1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]Hexadecan-10-yl 2-methylpropanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042216332D          

 54 56  0  0  1  0            999 V2000
    3.8677   -0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.4346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0953    1.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    2.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7211    1.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    3.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -0.0581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7779    0.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8753    0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7374   -2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -2.2405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1116   -2.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8271   -3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -1.8886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2296   -2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -3.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -2.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7067   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -3.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -4.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.5618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7777   -1.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -2.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -1.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5264   -0.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9980    0.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  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
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 49 44  1  6  0  0  0
 32 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END

     RDKit          3D

108110  0  0  0  0  0  0  0  0999 V2000
    0.3993    2.3599   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0395    1.1996   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2747    0.6823   -0.5822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2317    1.7624   -0.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8783    2.3395   -1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6297    1.9021   -2.6851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654    3.4654   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4258    3.8738   -2.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9655    3.1302   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -0.4672    0.1472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8304    0.0331    1.0610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.2945    2.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -1.0850    2.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9665    0.2895    3.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2871   -0.1548    2.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -0.2979    4.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6089   -1.4338   -0.7199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7144   -0.7206   -1.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -1.0143   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1981   -0.2696   -1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2035   -1.9610   -0.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -2.1508   -1.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -3.6719   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4387   -1.7867   -3.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -1.8993   -1.7267 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2041   -1.4685   -2.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -2.7391   -2.4884 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8829   -2.8016   -1.7242 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8303   -3.5431   -2.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   -1.4439   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -0.6531   -2.4429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9965   -0.8242   -0.3198 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9270   -1.4797    0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.7150    1.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -3.3147    2.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400   -3.4157    0.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4039   -0.4674   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6601    0.9768   -0.4130 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9704    1.1964    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    1.8841   -1.4174 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866    1.9867   -2.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.9387   -3.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0835    1.2311   -2.6660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    1.1720    0.6946 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9139    0.2823    1.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    0.5942    3.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -0.5005    3.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2225    1.7968    3.3515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    0.5839   -0.0724 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1000    0.6109    0.6332 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1972    1.6253    1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    1.3435    2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108    2.4677    3.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    0.1800    3.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3650    2.8165   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2871    2.8628   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    0.5128   -1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    4.3403   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872    3.2131   -3.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313    3.6441   -2.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    4.9386   -2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0555    3.9846    0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9343    3.1245   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908    2.1862    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -1.0709    0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9370    1.3848    3.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3780    0.2898    1.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    0.1603    3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3217   -1.2621    2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4188    0.4295    5.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -0.4762    4.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4992   -1.2358    4.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -2.1980   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6542   -0.8381   -2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9671   -0.2099   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9286    0.7604   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859   -4.2177   -1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -3.8492   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -4.0265   -2.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -1.7671   -3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2114   -2.5396   -3.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9100   -0.7916   -3.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0056   -1.6323   -0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742   -3.5679   -3.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -3.3729   -0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -3.0669   -2.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -3.4830   -3.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -4.5837   -2.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654   -2.7729    3.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -4.3887    2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -3.3690    3.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1715   -1.0668   -0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -0.6050   -1.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    0.4301    1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    1.1350   -0.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.1757    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1455    2.6020   -4.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2876    3.8949   -3.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931    3.1478   -3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    2.2166    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1137   -0.1342    4.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -1.2134    3.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6239   -0.9785    4.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262    1.0676   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -0.3525    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    2.1613    4.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756    3.2164    3.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    3.0402    4.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 16  1  0
 14 12  1  0
 12 13  2  0
 12 11  1  0
 11 10  1  0
 10  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  3  2  1  0
  2  1  2  3
  2 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 52 54  2  0
 50 49  1  0
 49 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  2  0
 44 38  1  0
 38 39  1  0
 38 37  1  0
 37 32  1  0
 32 33  1  1
 33 34  1  0
 34 35  1  0
 34 36  2  0
 32 30  1  0
 30 31  2  0
 30 28  1  0
 28 29  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 22  1  0
 22 23  1  0
 22 24  1  0
 22 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 38 40  1  6
 40 41  1  0
 41 42  1  0
 41 43  2  0
 17 10  1  0
 32 49  1  0
 25 27  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 14 66  1  0
 16 70  1  0
 16 71  1  0
 16 72  1  0
 10 65  1  1
  3 57  1  6
  7 58  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
  9 64  1  0
  1 55  1  0
  1 56  1  0
 50105  1  1
 53106  1  0
 53107  1  0
 53108  1  0
 49104  1  6
 44100  1  1
 47101  1  0
 47102  1  0
 47103  1  0
 39 94  1  0
 39 95  1  0
 39 96  1  0
 37 92  1  0
 37 93  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 28 85  1  1
 29 86  1  0
 29 87  1  0
 29 88  1  0
 27 84  1  6
 25 83  1  1
 23 77  1  0
 23 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 24 82  1  0
 17 73  1  1
 20 74  1  0
 20 75  1  0
 20 76  1  0
 42 97  1  0
 42 98  1  0
 42 99  1  0
M  END


  Mrv1652309042216332D          

 54 56  0  0  1  0            999 V2000
    3.8677   -0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237    0.4346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0953    1.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815    2.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    1.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7211    1.3498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    1.8426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    2.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488    3.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -0.0581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7779    0.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8753    0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -0.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926   -0.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -0.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -1.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7374   -2.0997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -2.2405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1116   -2.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8271   -3.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5832   -1.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2685   -1.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -1.8886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2296   -2.5739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3250   -3.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -3.3694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310   -2.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5311   -2.3849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7067   -2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -3.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6480   -3.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -4.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -1.5618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7777   -1.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481   -1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0168   -2.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -1.0683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2419   -1.2550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5264   -0.4806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9980    0.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1851    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006   -0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  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
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 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
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
 27 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 49 44  1  6  0  0  0
 32 49  1  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0196457

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C38H54O16/c1-16(2)34(45)51-27-18(5)26(47-20(7)39)25-31(48-21(8)40)37(14,53-23(10)42)15-38(25,54-24(11)43)30(44)19(6)28-32(50-28)36(12,13)33(49-22(9)41)29(27)52-35(46)17(3)4/h16-17,19,25-29,31-33H,5,15H2,1-4,6-14H3/t19-,25+,26+,27+,28+,29-,31-,32-,33-,37-,38-/m1/s1

> <INCHI_KEY>
PPJDMVYGOXSPEM-GITIHLMHSA-N

> <FORMULA>
C38H54O16

> <MOLECULAR_WEIGHT>
766.834

> <EXACT_MASS>
766.341185659

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
77.74682395510366

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-yl 2-methylpropanoate

> <JCHEM_LOGP>
3.390594318333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.647558374532

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2084180521120125

> <JCHEM_POLAR_SURFACE_AREA>
213.69999999999996

> <JCHEM_REFRACTIVITY>
181.61880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0^{4,6}]hexadecan-10-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       7.220  -1.817   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.233  -0.634   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.764   0.811   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.778   1.994   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.685   3.974   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.361   3.326   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.323   4.622   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.805   4.359   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.854   6.068   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.282   1.074   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.813   2.520   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       7.826   3.702   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.309   3.439   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.357   5.148   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.875   5.411   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.371   6.331   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.268  -0.109   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.785   0.154   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      11.317   1.600   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.330   2.783   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.834   1.863   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.737  -1.554   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.253  -1.826   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.073  -0.788   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.723  -2.737   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.710  -3.919   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.192  -4.182   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.675  -4.445   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.144  -5.891   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.689  -3.262   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.968  -2.405   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.171  -3.525   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.029  -4.805   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.349  -6.187   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.207  -7.466   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.813  -6.290   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.351  -4.829   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.858  -4.452   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.319  -4.394   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.639  -5.976   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.210  -6.549   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.991  -8.073   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.001  -5.597   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.755  -2.915   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.452  -2.095   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.090  -2.814   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.031  -4.353   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.214  -1.994   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.185  -2.343   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.716  -0.897   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.730   0.286   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.212   0.023   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.681  -1.423   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.226   1.205   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25   27                                                       
CONECT   27   26   25   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37   49                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   39   40   44                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   38   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   44   32   50                                                  
CONECT   50   49    2   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  112    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R,4S,6S,8S,9S,10S,12R,13S,14R,15R)-1,8,12,14,15-Pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0,]hexadecan-10-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₈H₅₄O₁₆

Average Mass

766.8340 Da

Monoisotopic Mass

766.34119 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)O[C@@H]1[C@@H](OC(=O)C(C)C)C(=C)[C@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)[C@@](C)(C[C@]2(OC(C)=O)C(=O)[C@H](C)[C@@H]2O[C@H]2C(C)(C)[C@@H]1OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C38H54O16/c1-16(2)34(45)51-27-18(5)26(47-20(7)39)25-31(48-21(8)40)37(14,53-23(10)42)15-38(25,54-24(11)43)30(44)19(6)28-32(50-28)36(12,13)33(49-22(9)41)29(27)52-35(46)17(3)4/h16-17,19,25-29,31-33H,5,15H2,1-4,6-14H3/t19-,25+,26+,27+,28+,29-,31-,32-,33-,37-,38-/m1/s1

InChI Key

PPJDMVYGOXSPEM-GITIHLMHSA-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 salicifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alpha-acyloxy ketones

Alternative Parents

Substituents

Alpha-acyloxy ketone
Cyclitol or derivatives
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
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

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

163051679

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate (NP0196457)

MOL for NP0196457 ((1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate)

3D MOL for NP0196457 ((1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate)

3D SDF for NP0196457 ((1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate)

3D-SDF for NP0196457 ((1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate)

PDB for NP0196457 ((1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate)

3D PDB for NP0196457 ((1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate)

SMILES for NP0196457 ((1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate)

INCHI for NP0196457 ((1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate)

Structure for NP0196457 ((1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate)

3D Structure for NP0196457 ((1r,3r,4s,6s,8s,9s,10s,12r,13s,14r,15r)-1,8,12,14,15-pentakis(acetyloxy)-3,7,7,15-tetramethyl-11-methylidene-9-[(2-methylpropanoyl)oxy]-2-oxo-5-oxatricyclo[11.3.0.0⁴,⁶]hexadecan-10-yl 2-methylpropanoate)