NP-MRD: Showing NP-Card for methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate (NP0146357)

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Record Information

Version

2.0

Created at

2022-09-02 01:44:42 UTC

Updated at

2022-09-02 01:44:43 UTC

NP-MRD ID

NP0146357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate

Description

Methyl (2R)-2-(acetyloxy)-2-[(1R,2R,6R,7S,8S,10S,12S,14S,15S,16R,17R,18R,19R,20R)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]Docosan-16-yl]acetate belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate is found in Xylocarpus granatum. Based on a literature review very few articles have been published on methyl (2R)-2-(acetyloxy)-2-[(1R,2R,6R,7S,8S,10S,12S,14S,15S,16R,17R,18R,19R,20R)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]Docosan-16-yl]acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203442D          

 52 59  0  0  1  0            999 V2000
    0.2318   -4.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532   -3.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -2.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -2.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6991   -1.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -3.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -2.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.6085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6108   -1.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4755   -1.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5334   -1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -0.5238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2061   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639    0.1366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0401    0.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    2.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -0.3086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8282   -0.5231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3738    0.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    1.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.4093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6044   -2.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -1.4328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4366   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -0.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303   -2.0439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3438   -2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -2.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6390   -3.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -4.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -4.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -1.9624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0075   -2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -1.8685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8354   -2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -3.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -1.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    0.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.2995    0.0000 C   0  0  1  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
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  5  1  1  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 16  1  6  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 32  1  1  0  0  0
 11 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 47  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 52 51  1  6  0  0  0
 40 52  1  0  0  0  0
 27 52  1  0  0  0  0
M  END

     RDKit          3D

 94101  0  0  0  0  0  0  0  0999 V2000
    2.2620    5.4286    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    4.1967    0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    3.0154    0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    3.1255    1.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2434    1.7160    0.7954 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4795    2.1348    0.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6781    2.1071    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    2.5270    0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6409    1.7033    1.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.6527    0.0251 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3401    0.0548    0.2698 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6678   -1.0284    1.2984 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1890   -1.0718    1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -0.6704   -0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7516   -0.5920   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958   -1.8321   -0.5842 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3339   -1.8829   -1.9145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -2.7246   -2.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -2.6683   -4.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -3.5694   -2.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -2.2563    0.4033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1092   -2.1862   -0.0999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4818   -3.3755    0.4873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -4.5353   -0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -5.6586    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956   -4.6486   -1.4057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -1.0616    0.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0975   -1.3536    1.7038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584   -0.5554    2.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7670   -0.4348    3.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057   -1.0511    2.4265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215    0.6807    1.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413    0.3137    0.4989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6344    1.3322   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    1.3904   -0.4632 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6397    2.5446    0.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1976    3.6335   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833    4.7333    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2775    3.6650   -1.6027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.1625   -0.1534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4883    0.1120    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992    0.1513   -1.0754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4079   -0.0744   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3986    0.8381   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4118    0.1789    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0742   -1.0850    0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8917   -1.2849    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0763   -0.8011   -2.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109   -1.0301   -2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -1.0443   -4.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.2896   -1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -1.0143   -0.4313 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3642    5.3375    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    6.0889    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0587    5.8356   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5685    1.3451    1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    3.2604   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    2.9968    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    1.6519   -0.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849    1.0171   -1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -0.3622   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305   -0.4833    2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -2.1555    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202   -1.4918   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    0.2648   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -0.6573    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3864   -2.6631   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -3.1668   -4.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.6169   -4.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -3.2163   -4.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -3.1780    0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -2.4048   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9528   -5.6292    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351   -5.4620    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1634   -6.6302    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    0.6273    4.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -1.0547    4.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -0.7474    3.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3008    2.3388   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1739    1.2351   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447    1.6224   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858    4.4952    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    5.0016    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    5.6450   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967    0.7535    1.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437   -0.9253    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9019    0.3889    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2514    1.1467   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3333    1.8838   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3217    0.6440    0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4243   -2.2604    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -2.4175   -1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8879   -0.7788   -2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033   -1.8962   -0.0550 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
  7  9  2  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  6
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 16 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  2  0
 22 27  1  0
 27 28  1  1
 28 29  1  0
 29 30  1  1
 29 32  1  0
 32 33  1  0
 33 34  1  6
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 35 40  1  0
 40 41  1  1
 40 52  1  0
 52 51  1  0
 51 49  1  0
 49 50  2  0
 49 48  1  0
 48 42  1  0
 42 43  1  0
 43 47  2  0
 47 46  1  0
 46 45  1  0
 45 44  2  0
 29 31  1  0
 14 10  1  0
 33 27  1  0
 42 40  1  0
 44 43  1  0
 33 11  1  0
 21 12  1  0
 52 27  1  0
 12 31  1  1
  1 53  1  0
  1 54  1  0
  1 55  1  0
  5 56  1  1
  8 57  1  0
  8 58  1  0
  8 59  1  0
 10 60  1  6
 11 61  1  6
 13 62  1  0
 13 63  1  0
 15 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  6
 19 68  1  0
 19 69  1  0
 19 70  1  0
 21 71  1  1
 22 72  1  6
 25 73  1  0
 25 74  1  0
 25 75  1  0
 30 76  1  0
 30 77  1  0
 30 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  6
 38 82  1  0
 38 83  1  0
 38 84  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
 52 94  1  1
 51 92  1  0
 51 93  1  0
 42 88  1  6
 47 91  1  0
 45 90  1  0
 44 89  1  0
M  END


  Mrv1652309022203442D          

 52 59  0  0  1  0            999 V2000
    0.2318   -4.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532   -3.2194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7337   -2.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419   -3.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123   -2.1659    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6991   -1.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074   -2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -3.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0942   -2.2273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -1.6085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6108   -1.7879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4755   -1.0163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5334   -1.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201   -0.5238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2061   -0.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639    0.1366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0401    0.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    1.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    2.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -0.3086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8282   -0.5231    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3738    0.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    0.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563    1.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1538   -1.4093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6044   -2.3873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -1.4328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4366   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -0.7577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -2.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8303   -2.0439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3438   -2.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1769   -2.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6390   -3.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -4.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4552   -4.1962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -1.9624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0075   -2.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3443   -1.8685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8354   -2.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -2.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -3.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -1.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -0.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    0.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3620   -0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -1.2995    0.0000 C   0  0  1  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
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10  5  1  1  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 16  1  6  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 12 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 32  1  1  0  0  0
 11 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 43 47  2  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 52 51  1  6  0  0  0
 40 52  1  0  0  0  0
 27 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146357

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@H](OC(C)=O)[C@@H]1[C@H]2[C@]34C[C@@]1(C)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]13O[C@](C)(O[C@@]21C[C@H](OC(C)=O)[C@]1(C)[C@H]3CC(=O)O[C@H]1C1=COC=C1)O4

> <INCHI_IDENTIFIER>
InChI=1S/C36H42O16/c1-15(37)45-21-12-35-26-23(25(30(42)43-8)46-16(2)38)31(5)14-34(26)24(28(31)47-17(3)39)29(48-18(4)40)36(35,52-33(7,50-34)51-35)20-11-22(41)49-27(32(20,21)6)19-9-10-44-13-19/h9-10,13,20-21,23-29H,11-12,14H2,1-8H3/t20-,21+,23-,24-,25-,26+,27+,28-,29-,31-,32+,33+,34+,35+,36-/m1/s1

> <INCHI_KEY>
DCOLURJCEIPOOP-MTFIQBTASA-N

> <FORMULA>
C36H42O16

> <MOLECULAR_WEIGHT>
730.716

> <EXACT_MASS>
730.247285272

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.85720063748445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R)-2-(acetyloxy)-2-[(1R,2R,6R,7S,8S,10S,12S,14S,15S,16R,17R,18R,19R,20R)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1^{14,17}.0^{1,10}.0^{2,7}.0^{10,15}.0^{14,19}]docosan-16-yl]acetate

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
0.9075120653333342

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.861514813947006

> <JCHEM_POLAR_SURFACE_AREA>
198.62999999999997

> <JCHEM_REFRACTIVITY>
165.3931

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(methyl (acetyloxy)[(1R,2R,6R,7S,8S,10S,12S,14S,15S,16R,17R,18R,19R,20R)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1^{14,17}.0^{1,10}.0^{2,7}.0^{10,15}.0^{14,19}]docosan-16-yl]acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       0.433  -7.513   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.099  -6.010   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.370  -5.547   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.505  -6.587   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.703  -4.043   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.172  -3.580   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.307  -4.621   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.974  -6.124   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.776  -4.158   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.568  -3.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.140  -3.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.888  -1.897   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.996  -2.038   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.784  -0.978   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.251  -0.510   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.306   0.255   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.075   1.778   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.359   2.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.562   1.377   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.590   3.861   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.676  -0.576   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.413  -0.976   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.431   0.179   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.940   1.638   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.430   1.943   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.958   2.793   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.020  -2.631   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.995  -4.456   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.057  -2.675   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.548  -2.291   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.304  -1.414   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.938  -4.201   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.416  -3.815   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.375  -5.145   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.930  -5.063   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.793  -6.339   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.119  -7.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.982  -8.999   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.583  -7.833   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       6.579  -3.663   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.481  -4.912   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.109  -3.488   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.026  -4.725   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.566  -4.711   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.055  -6.171   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.818  -7.088   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       8.564  -6.194   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       8.723  -2.075   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       7.806  -0.838   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.419   0.575   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.276  -1.013   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       5.663  -2.426   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   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11   14                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13   21   31                                             
CONECT   13   12   14                                                       
CONECT   14   13   10   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   12   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   33   52                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29   12                                                       
CONECT   32   29   33                                                       
CONECT   33   32   11   27   34                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   35   41   42   52                                             
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44   47                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   43                                                       
CONECT   48   42   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   40   27                                                  
MASTER        0    0    0    0    0    0    0    0   52    0  118    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2R)-2-(acetyloxy)-2-[(1R,2R,6R,7S,8S,10S,12S,14S,15S,16R,17R,18R,19R,20R)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1,.0,.0,.0,.0,]docosan-16-yl]acetic acid	Generator

Chemical Formula

C₃₆H₄₂O₁₆

Average Mass

730.7160 Da

Monoisotopic Mass

730.24729 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](OC(C)=O)[C@@H]1[C@H]2[C@]34C[C@@]1(C)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]13O[C@](C)(O[C@@]21C[C@H](OC(C)=O)[C@]1(C)[C@H]3CC(=O)O[C@H]1C1=COC=C1)O4

InChI Identifier

InChI=1S/C36H42O16/c1-15(37)45-21-12-35-26-23(25(30(42)43-8)46-16(2)38)31(5)14-34(26)24(28(31)47-17(3)39)29(48-18(4)40)36(35,52-33(7,50-34)51-35)20-11-22(41)49-27(32(20,21)6)19-9-10-44-13-19/h9-10,13,20-21,23-29H,11-12,14H2,1-8H3/t20-,21+,23-,24-,25-,26+,27+,28-,29-,31-,32+,33+,34+,35+,36-/m1/s1

InChI Key

DCOLURJCEIPOOP-MTFIQBTASA-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
Xylocarpus granatum	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Limonoids

Alternative Parents

Substituents

Limonoid skeleton
Mexicanolide
Prostaglandin skeleton
Eicosanoid
Hexacarboxylic acid or derivatives
Naphthopyran
Naphthalene
1,3-dioxepane
Carboxylic acid orthoester
Delta valerolactone
Dioxepane
Delta_valerolactone
Ortho ester
Fatty acyl
Pyran
Oxane
Meta-dioxane
Methyl ester
Heteroaromatic compound
Furan
Meta-dioxolane
Lactone
Orthocarboxylic acid derivative
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.63	ALOGPS
logS	-3.4	ALOGPS

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

163185274

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate (NP0146357)

MOL for NP0146357 (methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

3D MOL for NP0146357 (methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

3D SDF for NP0146357 (methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

3D-SDF for NP0146357 (methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

PDB for NP0146357 (methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

3D PDB for NP0146357 (methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

SMILES for NP0146357 (methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

INCHI for NP0146357 (methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

Structure for NP0146357 (methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)

3D Structure for NP0146357 (methyl (2r)-2-(acetyloxy)-2-[(1r,2r,6s,7s,8s,10s,12s,14s,15s,16r,17r,18r,19r,20r)-8,18,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,17-trimethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)