NP-MRD: Showing NP-Card for 18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate (NP0197882)

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Record Information

Version

2.0

Created at

2022-09-04 16:14:03 UTC

Updated at

2022-09-04 16:14:03 UTC

NP-MRD ID

NP0197882

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate

Description

18-(Furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]Henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171515152D          

 49 54  0  0  0  0            999 V2000
    7.0320    1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429    1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    2.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5671    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4717    0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    1.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618    0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2646    0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3515    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0076    2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6526    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1783    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2200   -0.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8960    1.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8848    2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1900    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482    2.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277    3.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4414    4.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    4.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0620    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3117    5.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0443    5.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9316    6.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8306    5.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2100    4.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9602    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7936    4.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6551    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877    4.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0826    3.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0448    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7247    3.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7397    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7020    1.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9694    1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9712    0.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5797    2.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3123    2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6174    2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1347    1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4723    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5959    3.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4099    3.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7893    2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2098    2.3717    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 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
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 43  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 49  1  0  0  0  0
M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
    8.4816    2.6505   -1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4149    2.5306   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8493    1.6842    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1593    2.0306   -1.5847 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4094    0.8002   -2.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665    1.8511   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457    2.8219    0.1163 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    0.6137   -0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    0.4239    0.5985 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2039    0.0033   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633   -0.1520   -1.2402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.2651    0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -0.6589    0.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2984   -2.1175    0.5887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0493   -2.2973    1.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5133   -2.8558    0.0724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8352   -3.9476    1.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7042   -3.7095    2.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -4.3367    1.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2083   -5.2797    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6025   -5.4968    0.4300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6676   -4.7281    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7588   -5.2671    0.3466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7678   -3.4144   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871   -2.4616   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944   -2.0259   -0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0429   -2.0227   -2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -0.5850   -0.1925 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7988   -0.1503    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8444    1.3457    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7734    2.1561    0.0903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4506    3.3718    0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    2.7844   -1.2327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6493    3.1244   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3063    4.1754   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6164    2.4090   -1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    3.8955   -1.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223    3.5937   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5684    2.2004   -0.8918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2013    1.2450   -1.6195 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4931    0.2862    1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992   -0.5376    1.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1075   -0.0572    2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611   -1.8831    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4557    2.6129   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516    1.8014   -2.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3101    3.5645   -2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
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 14 61  1  6
 15 62  1  0
 16 63  1  6
 27 72  1  0
 27 73  1  0
 27 74  1  0
 25 71  1  0
 24 70  1  0
 20 68  1  0
 20 69  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 28 75  1  6
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
 33 83  1  6
 42 87  1  1
 46 88  1  0
 46 89  1  0
 46 90  1  0
 38 86  1  0
 36 85  1  0
 35 84  1  0
M  END


  Mrv1533004171515152D          

 49 54  0  0  0  0            999 V2000
    7.0320    1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429    1.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980    2.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5671    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4388    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4717    0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1127    1.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3618    0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2646    0.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3515    1.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0076    2.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6526    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1783    0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2200   -0.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8960    1.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8848    2.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1900    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482    2.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2277    3.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4414    4.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7319    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    4.2462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0620    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3117    5.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0443    5.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9316    6.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8306    5.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2100    4.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9602    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7936    4.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6551    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877    4.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0826    3.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0448    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7247    3.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7397    2.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7020    1.5378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9694    1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9712    0.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2746    1.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5797    2.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3123    2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6174    2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1347    1.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4723    2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5959    3.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4099    3.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7893    2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2098    2.3717    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  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
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 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
 27 25  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 42  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 43  1  0  0  0  0
 31 43  1  0  0  0  0
 43 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 45 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197882

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C(O)C(=O)OC(C(C)C)C(=O)OC1C(O)C2C(C)(C=CC(=O)OCC2(C)O)C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O13/c1-17(2)22(38)29(40)46-24(18(3)4)30(41)48-27-23(39)25-32(5,12-10-21(37)45-16-34(25,7)43)20-9-13-33(6)26(19-11-14-44-15-19)47-31(42)28-36(33,49-28)35(20,27)8/h10-12,14-15,17-18,20,22-28,38-39,43H,9,13,16H2,1-8H3

> <INCHI_KEY>
RCYZADKTJDQLRC-UHFFFAOYSA-N

> <FORMULA>
C36H48O13

> <MOLECULAR_WEIGHT>
688.767

> <EXACT_MASS>
688.309491606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.88009173607563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.398808258999999

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.56273967577717

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.448770176802249

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8726523848840007

> <JCHEM_POLAR_SURFACE_AREA>
191.56

> <JCHEM_REFRACTIVITY>
168.50149999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate

> <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      13.126   2.049   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.640   2.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.996   4.043   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.992   1.568   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.752   0.004   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.680   1.615   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.010   3.065   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      19.342   1.258   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      21.027   1.662   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.189   3.322   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.414   4.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.885   4.487   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.733   1.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      22.811  -0.276   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      24.073   2.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.052   4.653   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.755   5.483   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.183   4.773   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.825   7.021   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.357   7.488   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.033   6.559   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      19.696   7.926   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.649   8.855   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.115  10.323   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.483  11.031   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.272  12.631   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      23.950  10.565   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.659   9.197   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      24.192   7.730   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.748   8.316   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.490   6.899   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      26.857   7.608   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.154   6.778   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.084   5.239   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.353   6.173   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.381   4.409   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      29.310   2.871   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      27.943   2.162   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      27.946   0.562   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      26.646   2.993   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      25.349   3.823   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      26.716   4.531   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.419   5.361   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.518   3.725   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      30.748   5.117   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.979   6.640   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      32.499   6.891   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      33.207   5.523   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      32.125   4.427   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   29                                                  
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   19   30   31                                             
CONECT   30   29                                                            
CONECT   31   29   32   43                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   42                                             
CONECT   35   34                                                            
CONECT   36   34   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40   42                                                       
CONECT   42   41   34   40   43                                             
CONECT   43   42   16   31   44                                             
CONECT   44   43                                                            
CONECT   45   36   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   45                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Value	Source
18-(Furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoic acid	Generator

Chemical Formula

C₃₆H₄₈O₁₃

Average Mass

688.7670 Da

Monoisotopic Mass

688.30949 Da

IUPAC Name

18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C(O)C(=O)OC(C(C)C)C(=O)OC1C(O)C2C(C)(C=CC(=O)OCC2(C)O)C2CCC3(C)C(OC(=O)C4OC34C12C)C1=COC=C1

InChI Identifier

InChI=1S/C36H48O13/c1-17(2)22(38)29(40)46-24(18(3)4)30(41)48-27-23(39)25-32(5,12-10-21(37)45-16-34(25,7)43)20-9-13-33(6)26(19-11-14-44-15-19)47-31(42)28-36(33,49-28)35(20,27)8/h10-12,14-15,17-18,20,22-28,38-39,43H,9,13,16H2,1-8H3

InChI Key

RCYZADKTJDQLRC-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

This compound belongs to the class of organic compounds known as depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids), commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Depsipeptides

Alternative Parents

Substituents

Depsipeptide
Naphthopyran
Tetracarboxylic acid or derivatives
Naphthalene
Delta valerolactone
Dioxepane
Fatty acid ester
Delta_valerolactone
1,4-dioxepane
Fatty acyl
Pyran
Oxane
Tertiary alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Furan
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Carbonyl group
Organic oxygen compound
Organooxygen compound
Alcohol
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.31	ALOGPS
logP	3.4	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	191.56 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.5 m³·mol⁻¹	ChemAxon
Polarizability	70.88 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

85407914

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate (NP0197882)

MOL for NP0197882 (18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

3D MOL for NP0197882 (18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

3D SDF for NP0197882 (18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

3D-SDF for NP0197882 (18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

PDB for NP0197882 (18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

3D PDB for NP0197882 (18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

SMILES for NP0197882 (18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

INCHI for NP0197882 (18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

Structure for NP0197882 (18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)

3D Structure for NP0197882 (18-(furan-3-yl)-8,10-dihydroxy-2,8,12,19-tetramethyl-5,16-dioxo-6,14,17-trioxapentacyclo[10.9.0.0²,⁹.0¹³,¹⁵.0¹³,¹⁹]henicos-3-en-11-yl 2-[(2-hydroxy-3-methylbutanoyl)oxy]-3-methylbutanoate)