NP-MRD: Showing NP-Card for 4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate (NP0241959)

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Record Information

Version

2.0

Created at

2022-09-07 02:09:14 UTC

Updated at

2022-09-07 02:09:14 UTC

NP-MRD ID

NP0241959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate

Description

4,5-Dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate is found in Ipomoea purpurea. 4,5-Dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]Hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004241508032D          

 79 83  0  0  0  0            999 V2000
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0496   -9.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2427   -9.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877   -9.9587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3046   -8.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8605  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724  -14.4375    0.0000 O   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  1  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 14 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 25 60  1  0  0  0  0
 60 61  1  0  0  0  0
 29 61  1  0  0  0  0
 61 62  1  0  0  0  0
 23 63  1  0  0  0  0
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 19 65  1  0  0  0  0
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 66 67  1  0  0  0  0
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 74 75  1  0  0  0  0
 17 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 13 78  1  0  0  0  0
 78 79  1  0  0  0  0
M  END


  Mrv1533004241508032D          

 79 83  0  0  0  0            999 V2000
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7525   -7.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1296   -8.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3845   -9.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0368   -8.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8004   -8.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4526   -8.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2162   -8.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8685   -8.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -13.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -19.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -14.4375    0.0000 O   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  1  0  0  0  0
  4  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 14 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 25 60  1  0  0  0  0
 60 61  1  0  0  0  0
 29 61  1  0  0  0  0
 61 62  1  0  0  0  0
 23 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 19 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  1  0  0  0  0
 17 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 13 78  1  0  0  0  0
 78 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241959

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(CO)OC5OC(CCCCC)CCCCCCCCCC(=O)OC3C4O)C(O)C2OC(=O)CCCCCCC)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C58H102O21/c1-7-10-13-15-17-22-27-31-40(60)74-49-35(4)69-55(46(66)45(49)65)77-50-36(5)70-56(47(67)52(50)75-41(61)32-26-20-14-11-8-2)78-51-37(6)71-57-48(68)53(51)76-42(62)33-28-23-19-16-18-21-25-30-38(29-24-12-9-3)72-58-54(79-57)44(64)43(63)39(34-59)73-58/h35-39,43-59,63-68H,7-34H2,1-6H3

> <INCHI_KEY>
JKGOWAUSJIKCCO-UHFFFAOYSA-N

> <FORMULA>
C58H102O21

> <MOLECULAR_WEIGHT>
1135.433

> <EXACT_MASS>
1134.691360304

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
181

> <JCHEM_AVERAGE_POLARIZABILITY>
126.39871481773503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
9.209869187333332

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.219582566729951

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.783273775468313

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810837668751375

> <JCHEM_POLAR_SURFACE_AREA>
294.34999999999997

> <JCHEM_REFRACTIVITY>
283.05180000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate

> <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      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000 -24.640   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -23.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335 -26.180   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336 -22.330   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669 -24.640   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669 -26.180   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.003 -26.950   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.670 -23.870   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      17.338 -23.870   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.338 -22.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.004 -20.020   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.338 -17.710   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.759 -16.805   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.253 -17.125   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      16.777 -18.590   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      16.223 -15.981   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.716 -16.301   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.698 -14.516   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.668 -13.372   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      16.144 -11.907   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      18.205 -14.196   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.235 -15.340   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.775 -15.340   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      21.251 -16.805   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.469 -15.862   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.894 -16.445   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.112 -15.502   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.537 -16.085   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.755 -15.142   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.673 -17.710   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.006 -20.020   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.340 -22.330   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.340 -23.870   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      24.006 -24.640   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      21.339 -24.640   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.005 -23.870   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      18.672 -24.640   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      20.005 -22.330   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      20.005 -19.250   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      17.338 -26.950   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      14.670 -26.950   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      14.670 -28.490   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      16.004 -29.260   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      17.338 -28.490   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      16.004 -30.800   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.338 -31.570   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      17.338 -33.110   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      18.672 -33.880   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      18.672 -35.420   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      20.005 -36.190   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      20.005 -37.730   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.336 -26.950   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       9.336 -28.490   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       6.668 -26.950   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   78                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   76                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   65                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   63                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   60                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   61                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   31   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   48                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   42   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   25   61                                                  
CONECT   61   60   29   62                                                  
CONECT   62   61                                                            
CONECT   63   23   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   19   66                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74                                                            
CONECT   76   17   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   13   79                                                  
CONECT   79   78                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  166    0
END

View in JSmol

Synonyms

Value	Source
4,5-Dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0,]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoic acid	Generator
4,5-Dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoic acid	Generator

Chemical Formula

C₅₈H₁₀₂O₂₁

Average Mass

1135.4330 Da

Monoisotopic Mass

1134.69136 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCCCC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC4OC5C(O)C(O)C(CO)OC5OC(CCCCC)CCCCCCCCCC(=O)OC3C4O)C(O)C2OC(=O)CCCCCCC)C(O)C1O

InChI Identifier

InChI=1S/C58H102O21/c1-7-10-13-15-17-22-27-31-40(60)74-49-35(4)69-55(46(66)45(49)65)77-50-36(5)70-56(47(67)52(50)75-41(61)32-26-20-14-11-8-2)78-51-37(6)71-57-48(68)53(51)76-42(62)33-28-23-19-16-18-21-25-30-38(29-24-12-9-3)72-58-54(79-57)44(64)43(63)39(34-59)73-58/h35-39,43-59,63-68H,7-34H2,1-6H3

InChI Key

JKGOWAUSJIKCCO-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ipomoea purpurea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Fatty acyl glycoside
Macrolide
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Fatty acid ester
Oxane
Fatty acyl
Secondary alcohol
Lactone
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
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	4.57	ALOGPS
logP	9.21	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	294.35 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	283.05 m³·mol⁻¹	ChemAxon
Polarizability	126.4 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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

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 4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate (NP0241959)

MOL for NP0241959 (4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate)

3D MOL for NP0241959 (4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate)

3D SDF for NP0241959 (4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate)

3D-SDF for NP0241959 (4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate)

PDB for NP0241959 (4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate)

3D PDB for NP0241959 (4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate)

SMILES for NP0241959 (4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate)

INCHI for NP0241959 (4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate)

Structure for NP0241959 (4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate)

3D Structure for NP0241959 (4,5-dihydroxy-6-{[5-hydroxy-2-methyl-4-(octanoyloxy)-6-{[4,5,26-trihydroxy-6-(hydroxymethyl)-24-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.0³,⁸]hexacosan-23-yl]oxy}oxan-3-yl]oxy}-2-methyloxan-3-yl decanoate)