NP-MRD: Showing NP-Card for methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate (NP0171487)

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Record Information

Version

2.0

Created at

2022-09-03 08:01:44 UTC

Updated at

2022-09-03 08:01:44 UTC

NP-MRD ID

NP0171487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 rumphii. Methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161516452D          

 49 56  0  0  0  0            999 V2000
   -1.9947   -2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -2.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029    0.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -1.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    0.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136   -2.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150   -2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -1.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    3.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    3.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    1.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    2.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 20 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 15 48  1  0  0  0  0
  6 48  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

 91 98  0  0  0  0  0  0  0  0999 V2000
    4.1727    3.7902   -1.8021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2105    3.2009   -0.9531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    3.0820    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965    3.5008    0.8349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    2.4705    1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    1.1627    0.8621 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9957    0.4680    1.6323 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1832    0.7852    3.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105    0.6061    1.2033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8813    2.0351    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    2.0578    1.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    1.0726    0.1390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0115    0.1479    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8468    1.8924   -0.8412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0887    2.4469   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1383    2.9082   -1.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1141    3.3382   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7315    3.1708    0.9737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5134    2.6350    0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    1.1277   -2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9776    0.8150   -2.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594    0.4859   -3.9476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345    0.9266   -1.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340    0.2202   -0.6484 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9344   -0.3282    0.1913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5201   -1.3337    1.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -1.1608    2.2785 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7236   -1.8944    3.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    0.1864    2.3921 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4548    0.3871    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.7151   -0.5084 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4513   -1.4996   -1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808   -1.3401   -2.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -2.1863   -3.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1744   -3.9797    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -5.3177   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554   -3.9120    1.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -1.0908   -0.6292 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5830   -2.3413   -0.9946 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2134   -2.0476   -3.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0392    2.4205    2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6849    3.2325    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5491    1.4113   -0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6589   -0.6941   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6763    1.0180   -0.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5081   -2.6189   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 50  1  0
  1 51  1  0
  1 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  6
 34 78  1  0
 34 79  1  0
 34 80  1  0
 32 76  1  0
 32 77  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 13 63  1  0
 13 64  1  0
 13 65  1  0
 24 72  1  6
 23 70  1  0
 23 71  1  0
 14 66  1  6
 19 69  1  0
 17 68  1  0
 16 67  1  0
 45 88  1  6
 48 89  1  0
 48 90  1  0
 48 91  1  0
 43 85  1  0
 43 86  1  0
 43 87  1  0
 35 81  1  6
 38 82  1  0
 38 83  1  0
 38 84  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
M  END


  Mrv1533004161516452D          

 49 56  0  0  0  0            999 V2000
   -1.9947   -2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -1.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554   -2.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0479   -1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5584   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133    0.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9513    0.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4029    0.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077   -1.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -2.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0707   -1.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5029   -0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276    0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3722    0.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8729   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4406   -1.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586   -1.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6136   -2.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150   -2.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2901   -2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7142   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862   -1.5799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810    0.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708    2.2734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2265    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409    1.5675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    2.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    3.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    3.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    1.8380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    2.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4099    2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961    3.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 20 31  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 12 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  1  0  0  0  0
  7 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 15 48  1  0  0  0  0
  6 48  1  0  0  0  0
 10 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0171487

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1C2(C)CC34OC5(C)OC6(CCC7(C)C(CC(=O)OC7C7=COC=C7)C6(O5)C(OC(C)=O)C3(OC(C)=O)C2OC(C)=O)C14C

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O14/c1-17(36)43-26-29(5)16-33-30(6,21(29)13-23(39)41-8)32-11-10-28(4)22(14-24(40)45-25(28)20-9-12-42-15-20)34(32,49-31(7,47-32)48-33)27(44-18(2)37)35(26,33)46-19(3)38/h9,12,15,21-22,25-27H,10-11,13-14,16H2,1-8H3

> <INCHI_KEY>
YPMCZGZXAYJNQF-UHFFFAOYSA-N

> <FORMULA>
C35H42O14

> <MOLECULAR_WEIGHT>
686.707

> <EXACT_MASS>
686.257456032

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.19166079721124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.2951034286666663

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.861956446442277

> <JCHEM_POLAR_SURFACE_AREA>
172.32999999999998

> <JCHEM_REFRACTIVITY>
158.9921

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -3.723  -5.031   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.667  -3.837   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.036  -3.635   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.850  -5.228   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.089  -2.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.698  -1.401   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.909  -0.062   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.331   1.214   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.776   0.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.789  -0.053   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.619   0.657   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.511  -1.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.625  -1.214   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.441  -2.557   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.476  -2.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.525  -3.923   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.068  -3.593   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.599  -2.128   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.384  -3.539   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.539  -1.011   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.771   0.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.474   0.824   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.028   1.433   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       9.534  -0.293   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.096  -1.769   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.156  -2.887   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.683  -2.686   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.345  -4.076   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      11.228  -5.136   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.875  -4.401   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.067  -1.673   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.521  -2.949   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.699   0.009   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.431   1.234   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.349   2.682   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.159   4.244   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.756   3.480   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.619   1.065   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.743   2.926   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.639   4.695   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.907   6.149   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.599   6.030   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.227   1.821   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.292   3.431   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.849   4.347   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.765   4.320   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.366   5.903   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.532  -1.823   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.774  -3.673   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   48                                                  
CONECT    7    6    8    9   43                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   38   48                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14   32                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   31   48                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   25                                             
CONECT   19   18                                                            
CONECT   20   18   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   18   26                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26                                                       
CONECT   31   20   15   32   33                                             
CONECT   32   31   12                                                       
CONECT   33   31   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   33   10   39   43                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   38    7   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   15    6   10   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1,.0,.0,.0,.0,]docosan-16-yl]acetic acid	Generator
Methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetic acid	Generator

Chemical Formula

C₃₅H₄₂O₁₄

Average Mass

686.7070 Da

Monoisotopic Mass

686.25746 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC(=O)CC1C2(C)CC34OC5(C)OC6(CCC7(C)C(CC(=O)OC7C7=COC=C7)C6(O5)C(OC(C)=O)C3(OC(C)=O)C2OC(C)=O)C14C

InChI Identifier

InChI=1S/C35H42O14/c1-17(36)43-26-29(5)16-33-30(6,21(29)13-23(39)41-8)32-11-10-28(4)22(14-24(40)45-25(28)20-9-12-42-15-20)34(32,49-31(7,47-32)48-33)27(44-18(2)37)35(26,33)46-19(3)38/h9,12,15,21-22,25-27H,10-11,13-14,16H2,1-8H3

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.05	ALOGPS
logP	2.3	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	172.33 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	158.99 m³·mol⁻¹	ChemAxon
Polarizability	68.19 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

73226708

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate (NP0171487)

MOL for NP0171487 (methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 NP0171487 (methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 NP0171487 (methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 NP0171487 (methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 NP0171487 (methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 NP0171487 (methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 NP0171487 (methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 NP0171487 (methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 NP0171487 (methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-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 NP0171487 (methyl 2-[18,19,20-tris(acetyloxy)-6-(furan-3-yl)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.1¹⁴,¹⁷.0¹,¹⁰.0²,⁷.0¹⁰,¹⁵.0¹⁴,¹⁹]docosan-16-yl]acetate)