NP-MRD: Showing NP-Card for (3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate (NP0217761)

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Record Information

Version

2.0

Created at

2022-09-05 18:12:41 UTC

Updated at

2022-09-05 18:12:41 UTC

NP-MRD ID

NP0217761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate

Description

AC1MWR00 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. AC1MWR00 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191523422D          

 49 54  0  0  0  0            999 V2000
   -0.0584   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -1.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    4.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    4.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    5.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    5.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 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
 12 17  1  0  0  0  0
 15 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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 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
 33 34  1  0  0  0  0
 34 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  2  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  0  0  0  0
 32 48  1  0  0  0  0
 15 48  1  0  0  0  0
 20 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

111116  0  0  0  0  0  0  0  0999 V2000
   -9.0555    2.6266   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2862    2.2002    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9089    1.7706    1.7066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8999    2.2486    0.7781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2116    1.8219    1.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307    1.9848    1.7696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2460    1.2359    0.7031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8358    1.3779    0.7291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2366    0.3342    0.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566   -0.5442    0.8905 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4298   -1.7915    0.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624   -2.9782    0.2558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8585   -4.1093    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1616   -3.7913   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2796   -5.2698   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -6.3803   -0.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2672   -5.1340   -1.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -3.9248   -1.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376   -2.6797   -1.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1517   -2.3329   -2.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1365   -1.5719   -0.8777 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2639   -1.9014   -1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0383   -0.6275   -1.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    0.5156   -0.5917 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5272    1.3183   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281    0.5020    0.2561 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8279    1.2970    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2226    1.8614    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1855    1.7632    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4630    2.5434   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3235   -3.1383   -2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5253   -0.9758   -1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2354   -0.6386   -1.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0262   -1.6054    2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171   -2.5063    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -0.9566    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    2.9806   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    2.2557   -1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9615    4.7780    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    3.9724    2.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0501    3.8527    0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6526    5.0626    2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
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 26 79  1  0
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 24 77  1  0
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 19 69  1  0
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 18 67  1  0
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 14 61  1  0
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 15 64  1  0
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 12 60  1  1
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 11 59  1  0
 10 57  1  1
  8 56  1  1
  6 55  1  1
  5 53  1  0
  5 54  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
 48110  1  6
 49111  1  0
 46108  1  6
 47109  1  0
 44106  1  6
 45107  1  0
 43103  1  0
 43104  1  0
 43105  1  0
M  END


  Mrv1533004191523422D          

 49 54  0  0  0  0            999 V2000
   -0.0584   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -2.0955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5102   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -0.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5229   -2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3652   -2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6679   -1.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0923    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5906    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0222    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8343    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2038    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5510    3.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313    4.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    4.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873    4.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0445    5.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    5.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    4.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    5.2631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    3.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9873    4.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8949    3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4267    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    1.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 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
 12 17  1  0  0  0  0
 15 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
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 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
 33 34  1  0  0  0  0
 34 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  2  0  0  0  0
 39 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 34 46  1  0  0  0  0
 46 47  1  0  0  0  0
 32 48  1  0  0  0  0
 15 48  1  0  0  0  0
 20 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0217761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)C(O)C(C)(C)O)C1CCC23CC12CCC1C2(C)CCC(=O)C(C)(C)C2CC(OC2OC(COC(C)=O)C(O)C(O)C2O)C31C

> <INCHI_IDENTIFIER>
InChI=1S/C38H62O11/c1-19(15-22(40)31(45)34(5,6)46)21-9-14-38-18-37(21,38)13-10-24-35(7)12-11-26(41)33(3,4)25(35)16-27(36(24,38)8)49-32-30(44)29(43)28(42)23(48-32)17-47-20(2)39/h19,21-25,27-32,40,42-46H,9-18H2,1-8H3

> <INCHI_KEY>
SZQXSZSHYSNINW-UHFFFAOYSA-N

> <FORMULA>
C38H62O11

> <MOLECULAR_WEIGHT>
694.903

> <EXACT_MASS>
694.429212816

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
76.19784003585247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3353263650000002

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.871396351789699

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.150428274850094

> <JCHEM_PKA_STRONGEST_BASIC>
-3.125325163437143

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
178.0003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -0.109  -2.907   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.689  -1.480   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.215  -1.269   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.160  -2.485   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.580  -3.912   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.686  -2.275   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.266  -0.848   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.631  -3.490   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.576  -4.706   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.415  -4.436   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.847  -2.545   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.256  -0.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.172   1.215   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.102   2.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.318   1.134   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.311  -0.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.795  -0.314   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.788  -1.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.304  -1.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.827   0.228   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.343   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.820  -0.949   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.336  -0.678   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.852  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.375   1.041   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.891   1.312   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.382   2.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.714   2.992   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.852   3.664   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.866   1.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.873   3.125   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.357   2.854   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.365   4.031   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.888   5.479   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.895   6.657   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.418   8.105   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.426   9.282   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.910   9.011   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -0.083  10.189   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.440  11.637   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.599   9.918   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.934   8.376   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.458   9.824   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       5.927   7.199   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.443   7.470   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.404   5.750   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.397   4.573   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.834   1.405   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.841   2.583   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    2   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   48                                             
CONECT   16   15   17                                                       
CONECT   17   16   12   15   18                                             
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   48                                                  
CONECT   21   20   22   23   30                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   48                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   36   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   34   47                                                  
CONECT   47   46                                                            
CONECT   48   32   15   20   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₆₂O₁₁

Average Mass

694.9030 Da

Monoisotopic Mass

694.42921 Da

IUPAC Name

(3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate

Traditional Name

(3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate

CAS Registry Number

Not Available

SMILES

CC(CC(O)C(O)C(C)(C)O)C1CCC23CC12CCC1C2(C)CCC(=O)C(C)(C)C2CC(OC2OC(COC(C)=O)C(O)C(O)C2O)C31C

InChI Identifier

InChI=1S/C38H62O11/c1-19(15-22(40)31(45)34(5,6)46)21-9-14-38-18-37(21,38)13-10-24-35(7)12-11-26(41)33(3,4)25(35)16-27(36(24,38)8)49-32-30(44)29(43)28(42)23(48-32)17-47-20(2)39/h19,21-25,27-32,40,42-46H,9-18H2,1-8H3

InChI Key

SZQXSZSHYSNINW-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Monohydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Bile acid, alcohol, or derivatives
Steroid
Glycosyl compound
O-glycosyl compound
Oxane
Monosaccharide
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Carboxylic acid ester
Ketone
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Oxacycle
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.42	ALOGPS
logP	2.34	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	178 m³·mol⁻¹	ChemAxon
Polarizability	76.2 Å³	ChemAxon
Number of Rings	6	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

3803680

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate (NP0217761)

MOL for NP0217761 ((3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate)

3D MOL for NP0217761 ((3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate)

3D SDF for NP0217761 ((3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate)

3D-SDF for NP0217761 ((3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate)

PDB for NP0217761 ((3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate)

3D PDB for NP0217761 ((3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate)

SMILES for NP0217761 ((3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate)

INCHI for NP0217761 ((3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate)

Structure for NP0217761 ((3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate)

3D Structure for NP0217761 ((3,4,5-trihydroxy-6-{[2,6,6,10-tetramethyl-7-oxo-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)pentacyclo[12.3.1.0¹,¹⁴.0²,¹¹.0⁵,¹⁰]octadecan-3-yl]oxy}oxan-2-yl)methyl acetate)