NP-MRD: Showing NP-Card for 2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol (NP0328111)

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Record Information

Version

2.0

Created at

2022-09-12 11:17:05 UTC

Updated at

2022-09-12 11:17:05 UTC

NP-MRD ID

NP0328111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol

Description

2-{[22-(2-Methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-9-yl]oxy}oxane-3,4,5-triol belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus. 2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol is found in Actaea racemosa. 2-{[22-(2-Methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]Tetracosan-9-yl]oxy}oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261516472D          

 44 51  0  0  0  0            999 V2000
    9.3317    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5982    0.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044    0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3509    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    1.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998    1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568    3.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303    3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    3.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184    3.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618    2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1192    2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4659    3.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    3.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    4.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    2.8360    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
  3  5  1  0  0  0  0
  3  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  1  0  0  0  0
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 13 14  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

102109  0  0  0  0  0  0  0  0999 V2000
    7.9663    1.7334    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5706    1.1204    2.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101   -0.2058    1.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8009   -0.7412    3.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4283   -0.9442    1.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278   -0.3238    0.8490 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9894    0.4150    1.1953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9522   -0.3922    0.7349 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6155   -0.0397    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    0.6656    0.2017 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.5134    0.3933   -0.4786 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.9163   -0.6398    1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0599   -1.3832    1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1137   -0.7427    0.7972 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3640   -1.1943    1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7200   -1.0326   -0.6356 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5835   -1.9996   -1.1273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2787   -1.4439   -0.7315 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7613   -1.2539   -2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0148    0.6906   -1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    0.2388   -1.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    1.0489   -0.9235 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2753    0.7454   -0.9925 C   0  0  1  0  0  0  0  0  0  0  0  0
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 39  8  1  0
 44  8  1  0
 37 10  1  0
 34 12  1  0
 16 15  1  0
 34 32  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  6
  9 55  1  0
  9 56  1  0
 11 57  1  0
 11 58  1  0
 11 59  1  0
 12 60  1  6
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  1
 33 86  1  0
 33 87  1  0
 35 88  1  0
 35 89  1  0
 36 90  1  0
 36 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  6
 40 96  1  1
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  1  0
 42101  1  0
 43102  1  1
 31 84  1  0
 31 85  1  0
 30 82  1  0
 30 83  1  0
 19 72  1  1
 21 73  1  1
 23 74  1  0
 23 75  1  0
 24 76  1  6
 25 77  1  0
 26 78  1  6
 27 79  1  0
 28 80  1  1
 29 81  1  0
 17 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
M  END


  Mrv1533004261516472D          

 44 51  0  0  0  0            999 V2000
    9.3317    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5982    0.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9044    0.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3509    1.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4579    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2107    1.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3960    1.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7999    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0998    1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4035    1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2671    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    1.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    0.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5760    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    0.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5186    0.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6286    1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    1.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561    2.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0568    3.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317    2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9303    3.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0081    3.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184    3.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618    2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1717    1.2496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453    1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    1.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192    2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    3.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    3.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653    4.0221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    2.8360    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
  3  5  1  0  0  0  0
  3  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  1  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 24  1  0  0  0  0
 22 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
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
  8 34  1  0  0  0  0
 19 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)C1OC23CC4(C)C5CCC6C7(CC57CCC4(C)C2C(C)CC1O3)CCC(OC1OCC(O)C(O)C1O)C6(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O8/c1-19-15-21-28(31(4,5)40-8)44-36(43-21)17-33(7)23-10-9-22-30(2,3)24(42-29-26(39)25(38)20(37)16-41-29)11-12-34(22)18-35(23,34)14-13-32(33,6)27(19)36/h19-29,37-39H,9-18H2,1-8H3

> <INCHI_KEY>
YAZDNQSNQDPZEA-UHFFFAOYSA-N

> <FORMULA>
C36H58O8

> <MOLECULAR_WEIGHT>
618.852

> <EXACT_MASS>
618.413168828

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
71.20626058067388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.316851868666665

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.403222489175956

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.246264971503953

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806236668267

> <JCHEM_POLAR_SURFACE_AREA>
106.84000000000002

> <JCHEM_REFRACTIVITY>
163.1495

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      17.419   1.542   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.050   0.837   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      14.755   1.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.588   2.965   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.922   0.375   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.460   2.504   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.939   1.912   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.826   3.147   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.520   2.247   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.220   3.094   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.965   1.575   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.726   2.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.303   1.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.809   0.866   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.738   1.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.244   1.599   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.871   0.193   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.968   0.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.173   2.706   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.597   4.187   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.091   4.561   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.161   3.454   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.585   4.934   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.655   3.827   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.079   5.308   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.573   5.682   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.646   4.584   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.203   6.019   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.219   4.672   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.215   5.956   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.674   7.398   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.794   5.646   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.369   4.127   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.081   3.711   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.321   2.333   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.391   3.440   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.885   3.066   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -3.956   4.173   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.532   5.653   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.603   6.760   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.038   6.027   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.615   7.508   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.968   4.920   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.526   5.294   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3    7   33                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   29   34                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   12   27                                             
CONECT   11   10                                                            
CONECT   12   10   13   24                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   35                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   15   23   24                                             
CONECT   23   22   24                                                       
CONECT   24   23   12   22   25                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   10   28   29                                             
CONECT   28   27                                                            
CONECT   29   27    8   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32    6   34                                                  
CONECT   34   33    8                                                       
CONECT   35   19   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₈

Average Mass

618.8520 Da

Monoisotopic Mass

618.41317 Da

IUPAC Name

2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol

Traditional Name

2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC(C)(C)C1OC23CC4(C)C5CCC6C7(CC57CCC4(C)C2C(C)CC1O3)CCC(OC1OCC(O)C(O)C1O)C6(C)C

InChI Identifier

InChI=1S/C36H58O8/c1-19-15-21-28(31(4,5)40-8)44-36(43-21)17-33(7)23-10-9-22-30(2,3)24(42-29-26(39)25(38)20(37)16-41-29)11-12-34(22)18-35(23,34)14-13-32(33,6)27(19)36/h19-29,37-39H,9-18H2,1-8H3

InChI Key

YAZDNQSNQDPZEA-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
Actaea racemosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cucurbitacin glycosides. These are polycyclic compounds containing a carbohydrate derivative glycosidically linked to a curcubitane nucleus.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Cucurbitacin glycosides

Alternative Parents

Substituents

Cucurbitacin glycoside skeleton
Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Oxepane
Ketal
Oxane
Monosaccharide
Meta-dioxolane
Secondary alcohol
Polyol
Organoheterocyclic compound
Acetal
Ether
Dialkyl ether
Oxacycle
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	3.49	ALOGPS
logP	4.32	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.25	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.84 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	163.15 m³·mol⁻¹	ChemAxon
Polarizability	71.21 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 2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol (NP0328111)

MOL for NP0328111 (2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

3D MOL for NP0328111 (2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

3D SDF for NP0328111 (2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

3D-SDF for NP0328111 (2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

PDB for NP0328111 (2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

3D PDB for NP0328111 (2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

SMILES for NP0328111 (2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

INCHI for NP0328111 (2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

Structure for NP0328111 (2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)

3D Structure for NP0328111 (2-{[22-(2-methoxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0¹,¹⁸.0³,¹⁷.0⁴,¹⁴.0⁷,¹².0¹²,¹⁴]tetracosan-9-yl]oxy}oxane-3,4,5-triol)