NP-MRD: Showing NP-Card for methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate (NP0221255)

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Record Information

Version

1.0

Created at

2022-09-05 22:46:39 UTC

Updated at

2022-09-05 22:46:40 UTC

NP-MRD ID

NP0221255

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate

Description

Methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]Heptacosan-17-yl}acetate belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate is found in Schisandra rubriflora. Methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]Heptacosan-17-yl}acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241507552D          

 40 47  0  0  0  0            999 V2000
   10.1464   -2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366   -1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990   -0.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0508    0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9987    1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8229    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234    2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8032    2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    1.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0241   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   -1.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    0.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620    1.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147    2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    2.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167    1.8872    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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 11 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 13 40  1  0  0  0  0
 17 40  1  0  0  0  0
M  END

     RDKit          3D

 78 85  0  0  0  0  0  0  0  0999 V2000
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   -5.1153    3.0351    2.3788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960    1.7428    1.9290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7499    0.8707    2.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6772    1.4633    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906   -0.0286    0.7660 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8117   -0.3634    0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454   -1.1746   -1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783   -2.4871   -0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0094   -0.4895   -2.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964   -1.2452   -1.1247 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3270   -2.5648   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1834   -2.2066   -0.0366 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8128   -1.4025    0.8890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -0.5002    0.0879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5426    0.5495   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1705   -0.0015   -0.7552 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4602    0.5560   -2.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7590    1.2026   -2.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8947    1.7418   -3.3680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562    0.6478   -1.4622 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8473    1.7094   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -0.0502   -0.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3978    0.5998    1.0151 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6805    0.1970    1.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5603   -0.8991    2.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073   -1.4200    2.9755 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1385   -1.3409    2.3067 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6919   -1.8287    3.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -0.0174    1.9891 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1680   -0.1094    1.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825   -0.2950    0.3578 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7214    0.5594    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025   -1.6418    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -2.6732    0.8539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -1.4834   -0.6562 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7787   -0.1610   -0.7102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8226    4.0803    3.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8385    2.6429    3.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8248    4.1435    2.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    1.5575    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    2.1034    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8275   -0.5380    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820   -3.0701   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9319   -3.1185   -0.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2775   -2.2447   -0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9389    0.6124   -2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6283   -0.8013   -2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -2.9708   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245   -3.3194   -0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8586   -0.3945   -3.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2651    2.3075    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0055    2.4909   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131   -0.0664   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3172    2.0789   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6742   -1.0797   -0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4128    1.6949    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0030   -2.0873    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -2.8464    3.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -1.8965    3.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -1.1327    4.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7336   -1.0749   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
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 15 16  1  6
 17 16  1  1
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 20 40  1  0
 40 26  1  0
 26 24  1  0
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 29 30  2  0
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 31 32  1  0
 31 33  1  0
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 37 38  2  0
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 15  6  1  0
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 39 17  1  0
 39 13  1  0
 22 20  1  0
 33 27  1  0
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  5 44  1  0
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 40 78  1  6
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 27 71  1  6
 31 72  1  6
 32 73  1  0
 32 74  1  0
 32 75  1  0
 33 76  1  1
 39 77  1  6
M  END


  Mrv1533004241507552D          

 40 47  0  0  0  0            999 V2000
   10.1464   -2.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5366   -1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7129   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4990   -0.5191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031   -0.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2793    0.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0508    0.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9987    1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8229    1.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1234    2.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    1.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6401    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8032    2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2223    1.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6944    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9378    0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0837    1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1217    0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7192   -0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0241   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    0.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4885    0.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7237   -1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901   -1.8111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9026    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802    0.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643    1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9620    1.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    1.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950    1.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989    1.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    1.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1147    2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832    2.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167    1.8872    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
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 15  1  0  0  0  0
 11 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
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 13 40  1  0  0  0  0
 17 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0221255

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)CC1OC(C)(C)C2CC3OC12CC12CCC4(C)C5C(C(C)C4=O)C4OC(=O)C(C)C4OC5(O1)C(=O)C32

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O10/c1-12-18-21-20(13(2)25(34)36-21)39-30-22(18)27(5,23(12)32)7-8-28(40-30)11-29-15(9-14(37-29)19(28)24(30)33)26(3,4)38-16(29)10-17(31)35-6/h12-16,18-22H,7-11H2,1-6H3

> <INCHI_KEY>
WBQRNKRTGAKXNI-UHFFFAOYSA-N

> <FORMULA>
C30H38O10

> <MOLECULAR_WEIGHT>
558.624

> <EXACT_MASS>
558.246497424

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
58.043313820282265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.761687517666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.327752565813768

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.329532392987652

> <JCHEM_PKA_STRONGEST_BASIC>
-3.705553086640036

> <JCHEM_POLAR_SURFACE_AREA>
123.66

> <JCHEM_REFRACTIVITY>
134.51700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      18.940  -3.978   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.802  -2.941   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      18.131  -1.436   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      19.598  -0.969   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.992  -0.399   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.321   1.105   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      18.762   1.684   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      18.664   3.232   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.203   3.163   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.897   4.754   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.149   3.633   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.128   4.924   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.566   4.393   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      15.348   3.246   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      16.230   2.259   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.817   1.378   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.223   1.890   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.294   0.275   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.237  -0.878   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.676  -0.673   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.245  -2.104   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.886   0.736   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.378   0.286   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.263  -1.289   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.951  -2.094   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.688  -1.887   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.061  -3.381   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.285   1.387   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.750   1.266   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.160   2.688   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.662   3.047   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.331   3.689   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.209   5.224   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.644   2.884   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.145   3.318   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      10.426   2.342   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.749   1.987   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.414   3.740   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      10.795   5.151   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.098   3.523   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   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   40                                                  
CONECT   14   13   15                                                       
CONECT   15   14    6   11   16                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   37   40                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23   36                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   20   27                                                  
CONECT   27   26                                                            
CONECT   28   23   29   34                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   28   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   22   37   38                                             
CONECT   37   36   17                                                       
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   13   17                                                  
MASTER        0    0    0    0    0    0    0    0   40    0   94    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1,.1,.0,.0,.0,.0,]heptacosan-17-yl}acetic acid	Generator
Methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetic acid	Generator

Chemical Formula

C₃₀H₃₈O₁₀

Average Mass

558.6240 Da

Monoisotopic Mass

558.24650 Da

IUPAC Name

methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate

Traditional Name

methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate

CAS Registry Number

Not Available

SMILES

COC(=O)CC1OC(C)(C)C2CC3OC12CC12CCC4(C)C5C(C(C)C4=O)C4OC(=O)C(C)C4OC5(O1)C(=O)C32

InChI Identifier

InChI=1S/C30H38O10/c1-12-18-21-20(13(2)25(34)36-21)39-30-22(18)27(5,23(12)32)7-8-28(40-30)11-29-15(9-14(37-29)19(28)24(30)33)26(3,4)38-16(29)10-17(31)35-6/h12-16,18-22H,7-11H2,1-6H3

InChI Key

WBQRNKRTGAKXNI-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
Schisandra rubriflora	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as furopyrans. These are organic polycyclic compounds containing a furan ring fused to a pyran ring. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furopyrans

Sub Class

Not Available

Direct Parent

Furopyrans

Alternative Parents

Substituents

Furopyran
Furofuran
Ketal
Oxepane
Dicarboxylic acid or derivatives
3-furanone
Gamma butyrolactone
Pyran
Oxane
Furan
Methyl ester
Oxolane
Ketone
Carboxylic acid ester
Lactone
Oxacycle
Acetal
Ether
Dialkyl ether
Carboxylic acid derivative
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.08	ALOGPS
logP	2.76	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.33	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	123.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	134.52 m³·mol⁻¹	ChemAxon
Polarizability	58.04 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	No	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

Not Available

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-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate (NP0221255)

MOL for NP0221255 (methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate)

3D MOL for NP0221255 (methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate)

3D SDF for NP0221255 (methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate)

3D-SDF for NP0221255 (methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate)

PDB for NP0221255 (methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate)

3D PDB for NP0221255 (methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate)

SMILES for NP0221255 (methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate)

INCHI for NP0221255 (methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate)

Structure for NP0221255 (methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate)

3D Structure for NP0221255 (methyl 2-{4,9,11,19,19-pentamethyl-5,10,24-trioxo-2,6,18,25,26-pentaoxaoctacyclo[12.10.1.1¹,⁸.1¹⁶,²².0³,⁷.0¹⁴,²³.0¹⁶,²⁰.0¹¹,²⁷]heptacosan-17-yl}acetate)