NP-MRD: Showing NP-Card for 10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (NP0191113)

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Record Information

Version

2.0

Created at

2022-09-04 07:56:57 UTC

Updated at

2022-09-04 07:56:57 UTC

NP-MRD ID

NP0191113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

Description

10-{[5-Hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. 10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is found in Guaiacum officinale. 10-{[5-Hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171504382D          

 74 82  0  0  0  0            999 V2000
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5855    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    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
  2  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
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 20 21  2  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
 18 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
 12 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
  4 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
 47 48  1  0  0  0  0
 47 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
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
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 58 60  1  0  0  0  0
 51 60  1  0  0  0  0
 60 61  1  0  0  0  0
 49 62  1  0  0  0  0
 44 62  1  0  0  0  0
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 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
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 66 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 64 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END

     RDKit          3D

156164  0  0  0  0  0  0  0  0999 V2000
    8.7681    0.5576   -2.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    0.9028   -2.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8861    2.0184   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551    2.0108   -0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654    0.7245   -0.0598 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9335   -0.4151    0.1579 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100   -0.5771    1.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7266    0.3452    2.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5337   -1.7807    1.5777 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1599   -1.6189    2.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221   -1.4715    2.7554 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9164   -0.7939    4.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5550   -1.5460    5.1783 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323   -0.5543    1.6689 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8039    0.7749    2.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5092   -0.9111    0.3122 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5534   -1.4435   -0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4769   -1.9934    0.4381 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7664   -2.0601   -0.7533 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0835    0.8568    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -0.4509    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749   -0.9659   -0.1334 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1762   -2.4200   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599   -0.2853   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.4967   -2.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3803   -1.3481   -2.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -1.5039   -1.2323 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2418   -0.9492   -0.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9492   -1.8192    1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2566    0.9571   -2.3908 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.9145    0.5824   -0.9847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3794    1.8009   -0.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7465    2.0098   -0.7633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.8702    3.1436   -1.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9180    4.3494   -0.8737 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6224    4.7557   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5999    3.0856    0.4432 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.6044   -1.3137    2.3518 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2293   -2.8293    3.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -3.1560    2.5006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2675   -3.6382    2.5173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5827   -4.0392    1.3953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7285   -3.4162    2.2068 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004171504382D          

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    7.7270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    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
  2  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
  7  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  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  2  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
 18 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
 12 27  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 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
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
  4 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
 47 48  1  0  0  0  0
 47 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
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 51 60  1  0  0  0  0
 60 61  1  0  0  0  0
 49 62  1  0  0  0  0
 44 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 66 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 64 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0191113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)OC(=O)C1OC(CO)C(O)C(O)C1O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C52H82O22/c1-22-9-14-52(74-44(66)42-38(63)35(60)32(57)26(18-53)68-42)16-15-50(5)23(24(52)17-22)7-8-30-49(4)12-11-31(48(2,3)29(49)10-13-51(30,50)6)71-47-43(73-46-40(65)37(62)34(59)28(20-55)70-46)41(25(56)21-67-47)72-45-39(64)36(61)33(58)27(19-54)69-45/h7,24-43,45-47,53-65H,1,8-21H2,2-6H3

> <INCHI_KEY>
AYMVDGXBWHSJPX-UHFFFAOYSA-N

> <FORMULA>
C52H82O22

> <MOLECULAR_WEIGHT>
1059.206

> <EXACT_MASS>
1058.52977428

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
156

> <JCHEM_AVERAGE_POLARIZABILITY>
111.54221838358872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-1.6779292623333317

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.300057672501833

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.838528133796055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752731047

> <JCHEM_POLAR_SURFACE_AREA>
353.90000000000003

> <JCHEM_REFRACTIVITY>
252.84830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334   3.437   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.976   2.104   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.976   4.771   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.206   6.105   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.976   7.438   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.206   8.772   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.976  10.106   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.516   7.438   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.286   8.772   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.286   6.105   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -4.826   6.105   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.286   3.437   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      18.274  -4.565   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      18.274  -7.232   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      16.734  -7.232   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      22.894  -4.565   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      20.584  -3.231   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      14.424   2.104   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      11.344   4.771   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      13.654   6.105   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5   43                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   14                                             
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   27                                             
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   27                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   18   25   29                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   12   17   28                                             
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43    4   44                                                       
CONECT   44   43   45   62                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   62                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   60                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   56                                                  
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   53   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   51   61                                                  
CONECT   61   60                                                            
CONECT   62   49   44   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   73                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   69                                                  
CONECT   67   66   68                                                       
CONECT   68   67                                                            
CONECT   69   66   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   64   74                                                  
CONECT   74   73                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  164    0
END

View in JSmol

Synonyms

Value	Source
10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid	Generator

Chemical Formula

C₅₂H₈₂O₂₂

Average Mass

1059.2060 Da

Monoisotopic Mass

1058.52977 Da

IUPAC Name

10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1(C)C(CCC2(C)C1CCC1(C)C2CC=C2C3CC(=C)CCC3(CCC12C)OC(=O)C1OC(CO)C(O)C(O)C1O)OC1OCC(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C52H82O22/c1-22-9-14-52(74-44(66)42-38(63)35(60)32(57)26(18-53)68-42)16-15-50(5)23(24(52)17-22)7-8-30-49(4)12-11-31(48(2,3)29(49)10-13-51(30,50)6)71-47-43(73-46-40(65)37(62)34(59)28(20-55)70-46)41(25(56)21-67-47)72-45-39(64)36(61)33(58)27(19-54)69-45/h7,24-43,45-47,53-65H,1,8-21H2,2-6H3

InChI Key

AYMVDGXBWHSJPX-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
Guaiacum officinale	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Glucuronic acid derivatives

Alternative Parents

Substituents

Glucuronic acid or derivatives
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Polyol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Primary alcohol
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	0.16	ALOGPS
logP	-1.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	353.9 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	252.85 m³·mol⁻¹	ChemAxon
Polarizability	111.54 Å³	ChemAxon
Number of Rings	9	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 10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (NP0191113)

MOL for NP0191113 (10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

3D MOL for NP0191113 (10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

3D SDF for NP0191113 (10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

3D-SDF for NP0191113 (10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

PDB for NP0191113 (10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

3D PDB for NP0191113 (10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

SMILES for NP0191113 (10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

INCHI for NP0191113 (10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

Structure for NP0191113 (10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)

3D Structure for NP0191113 (10-{[5-hydroxy-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicen-4a-yl 3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate)