NP-MRD: Showing NP-Card for (1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate (NP0281552)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 07:58:19 UTC

Updated at

2022-09-09 07:58:20 UTC

NP-MRD ID

NP0281552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate

Description

(1R,2R,3R,4S,5S,7R,8R,9R,16S)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]Hexadec-10(14)-en-4-yl benzoate belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups. (1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate is found in Euphorbia paralias. Based on a literature review very few articles have been published on (1R,2R,3R,4S,5S,7R,8R,9R,16S)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]Hexadec-10(14)-en-4-yl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209582D          

 51 55  0  0  1  0            999 V2000
    6.4446   -3.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961   -3.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820   -4.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -2.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -0.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    1.3809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6638    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5530    0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4239   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646   -1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144   -0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    2.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8067    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    2.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9928    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    2.7236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9391    3.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    5.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    5.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    2.7236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7543    3.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0872   -0.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   -1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    1.6055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4665    1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    0.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 34 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 33 51  1  0  0  0  0
M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
    3.8131    6.4445   -0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    5.5279   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    5.3897    0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    4.8084   -1.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5285    3.9325   -2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444    2.8656   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857    2.8422   -0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4800    1.9318   -1.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783    0.8339   -0.2262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6004   -0.3349   -1.1001 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0598   -0.4389   -1.4856 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9454   -0.7064   -0.4571 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -0.0343   -0.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176    0.8737   -1.1130 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503   -0.3188    0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8015   -1.2869    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241   -1.5166    2.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001   -0.7812    2.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1386    0.1792    1.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2222    0.3927    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -1.6680   -2.4244 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2194   -2.3979   -2.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -2.4712   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644   -1.6958   -0.6529 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4238   -2.0649    0.2302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057   -2.0528   -0.0178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1449   -3.4407    0.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -4.2574    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -5.6987    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414   -3.7148    2.2018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -1.3270   -0.3053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0634   -1.9589   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -1.3506    1.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990   -0.4370    1.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891    0.4927    1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    0.9113    0.2042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6114    2.2710    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    3.2711    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109    4.6996    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116    3.0801    1.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1000    0.1217   -0.6327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0667    0.4082   -2.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0293    1.0422   -2.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9101    1.3053   -4.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756    1.4137   -2.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -0.5899    3.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -0.1261    4.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799   -1.3626    2.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1165   -2.2078    3.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102   -0.3374    2.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0451   -2.1536    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7355    7.4236   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    5.9649   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    6.5994    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6013    3.5265   -3.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    4.5843   -2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    0.8753    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -0.2226   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.4167   -2.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157   -1.8722    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763   -2.2622    3.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294   -0.9512    3.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478    0.7530    1.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4732    1.1804    0.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -1.2699   -3.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340   -2.5808   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623   -1.8382   -2.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -3.4030   -2.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -2.4966   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -3.4782   -1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -1.6657    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6926   -1.8545    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323   -6.2931    1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6372   -5.9445   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609   -5.9875    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202   -1.7964   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0361   -1.4204   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119   -3.0114   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262    0.1941    2.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222    1.4339    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    4.6134    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    5.2574    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131    5.1539   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    0.5534   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2531    0.4436   -4.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112    2.1493   -4.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058    1.6764   -4.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758   -1.6111    4.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631   -2.5036    3.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966   -3.1071    3.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348    0.6235    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409   -0.1034    2.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1380   -0.6979    1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8291   -2.1997    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -3.1595    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  1
 24 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 10  9  1  0
  9  8  1  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  9 36  1  0
 36 35  1  0
 35 34  1  0
 34 33  2  0
 33 51  1  0
 51 48  1  0
 48 49  1  0
 48 50  1  0
 48 46  1  0
 46 47  2  0
 33 31  1  0
 31 32  1  6
 31 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 31 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 36 37  1  1
 37 38  1  0
 38 39  1  0
 38 40  2  0
 11 21  1  0
 20 15  1  0
 41 36  1  0
 26 24  1  0
 46 34  1  0
 22 66  1  0
 22 67  1  0
 22 68  1  0
 21 65  1  6
 23 69  1  0
 23 70  1  0
 25 71  1  0
 10 58  1  6
 11 59  1  6
 16 60  1  0
 17 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
  9 57  1  1
  5 55  1  0
  5 56  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 35 79  1  0
 35 80  1  0
 51 94  1  0
 51 95  1  0
 49 88  1  0
 49 89  1  0
 49 90  1  0
 50 91  1  0
 50 92  1  0
 50 93  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 41 84  1  1
 44 85  1  0
 44 86  1  0
 44 87  1  0
 26 72  1  1
 29 73  1  0
 29 74  1  0
 29 75  1  0
 39 81  1  0
 39 82  1  0
 39 83  1  0
M  END


  Mrv1652309092209582D          

 51 55  0  0  1  0            999 V2000
    6.4446   -3.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961   -3.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1820   -4.2659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -2.8162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664   -1.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -1.7209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332   -0.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4344    0.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    1.3809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6638    1.2660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5530    0.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4345    0.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    1.3977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6041   -0.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4239   -0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7542   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646   -1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1144   -0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    2.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8067    2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4320    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036    2.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9928    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0716    2.7236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9391    3.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    5.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173    5.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    2.7236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7543    3.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146    2.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4714    1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6591    0.3842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0872   -0.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746   -1.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6063   -1.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    1.6055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4665    1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108    0.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0276    0.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 36 41  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 34 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 33 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(=O)COC(C)=O)[C@@]1(CC3=C(CC(C)(C)C3=O)[C@@](C)([C@@H]1OC(C)=O)[C@H]2OC(C)=O)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,27+,28-,30+,32+,33-,35+,36+,37+/m0/s1

> <INCHI_KEY>
YCIDDPJVGRDZIM-REQQWSBUSA-N

> <FORMULA>
C37H44O14

> <MOLECULAR_WEIGHT>
712.745

> <EXACT_MASS>
712.273106097

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
72.0991103188418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,5S,7R,8R,9R,16S)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadec-10(14)-en-4-yl benzoate

> <JCHEM_LOGP>
2.7583629636666647

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.391746204126779

> <JCHEM_PKA_STRONGEST_BASIC>
-3.502250210314946

> <JCHEM_POLAR_SURFACE_AREA>
195.09999999999997

> <JCHEM_REFRACTIVITY>
172.74910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S,5S,7R,8R,9R,16S)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0^{3,7}.0^{10,14}]hexadec-10(14)-en-4-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      12.030  -6.691   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.446  -6.581   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.673  -7.963   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.540  -5.257   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.804  -3.665   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.271  -2.113   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.131  -3.212   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.209  -0.395   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.278   1.244   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.048   2.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.573   2.363   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.232   1.516   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      13.878   1.515   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.068   2.609   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.194  -0.076   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.725  -0.248   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.341  -1.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.427  -2.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.897  -2.727   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.280  -1.316   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.248   3.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.706   4.510   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.140   4.817   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.780   4.094   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.320   5.827   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.600   5.084   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.353   6.846   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.786   8.442   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.463   9.335   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.499   9.890   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.060   5.084   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.141   6.392   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.881   4.094   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.613   2.578   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.383   1.244   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.830   0.717   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.763  -0.706   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.577  -1.958   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.433  -3.579   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.998  -2.127   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.991   2.997   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.338   3.130   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.263   1.501   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.847   1.229   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.251   0.114   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.088   2.363   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.918   1.261   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.413   3.747   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.879   3.176   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.193   4.849   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.521   4.817   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   11   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   10   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   33   41                                             
CONECT   32   31                                                            
CONECT   33   31   34   51                                                  
CONECT   34   33   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35    9   37   41                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   36   31   42                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   34   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   33                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4S,5S,7R,8R,9R,16S)-1,8,16-Tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0,.0,]hexadec-10(14)-en-4-yl benzoic acid	Generator

Chemical Formula

C₃₇H₄₄O₁₄

Average Mass

712.7450 Da

Monoisotopic Mass

712.27311 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1C[C@@]2(O)[C@H]([C@H]1OC(=O)C1=CC=CC=C1)[C@@H](OC(=O)COC(C)=O)[C@@]1(CC3=C(CC(C)(C)C3=O)[C@@](C)([C@@H]1OC(C)=O)[C@H]2OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C37H44O14/c1-18-14-36(45)27(28(18)50-31(44)23-12-10-9-11-13-23)30(49-26(42)17-46-19(2)38)37(51-22(5)41)15-24-25(16-34(6,7)29(24)43)35(8,32(36)47-20(3)39)33(37)48-21(4)40/h9-13,18,27-28,30,32-33,45H,14-17H2,1-8H3/t18-,27+,28-,30+,32+,33-,35+,36+,37+/m0/s1

InChI Key

YCIDDPJVGRDZIM-REQQWSBUSA-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 paralias	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
Tertiary alcohol
Cyclic alcohol
Carboxylic acid ester
Ketone
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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

162936299

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate (NP0281552)

MOL for NP0281552 ((1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate)

3D MOL for NP0281552 ((1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate)

3D SDF for NP0281552 ((1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate)

3D-SDF for NP0281552 ((1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate)

PDB for NP0281552 ((1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate)

3D PDB for NP0281552 ((1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate)

SMILES for NP0281552 ((1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate)

INCHI for NP0281552 ((1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate)

Structure for NP0281552 ((1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate)

3D Structure for NP0281552 ((1r,2r,3r,4s,5s,7r,8r,9r,16s)-1,8,16-tris(acetyloxy)-2-{[2-(acetyloxy)acetyl]oxy}-7-hydroxy-5,9,12,12-tetramethyl-13-oxotetracyclo[7.6.1.0³,⁷.0¹⁰,¹⁴]hexadec-10(14)-en-4-yl benzoate)