NP-MRD: Showing NP-Card for 1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+ (NP0028071)

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Record Information

Version

2.0

Created at

2021-06-19 20:03:33 UTC

Updated at

2021-06-29 23:54:37 UTC

NP-MRD ID

NP0028071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+

Provided By

JEOL Database JEOL Logo

Description

1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+ is found in Tripterygium wilfordii. 1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+ was first documented in 2005 (Wang, X., et al.). Based on a literature review very few articles have been published on 3-Furancarboxylic acid (3S,10R)-2,2,9beta-trimethyl-4alpha,5beta,7beta,8alpha-tetraacetoxy-5abeta-(acetoxymethyl)-9,10-dihydroxy-3,4,5,5a,6,7,8,9-octahydro-2H-3beta,9abeta-methano-1-benzoxepin-6beta-yl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122033D          

 84 87  0  0  0  0            999 V2000
    1.5734    1.3523    4.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    1.6031    3.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.1377    3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.1558    2.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    1.2801    1.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6773    0.5457    0.0215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0904   -0.9271    0.4261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1962   -1.4142    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -2.7076    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -3.0403    2.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -3.5042    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -1.0485    0.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0090   -2.4262    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -3.1451    2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -4.5472    1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -2.7221    3.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -0.2274    0.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1582    1.2364    0.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2308    2.0783   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    1.2389   -0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2780    0.3234   -1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -0.4529   -1.4558 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6525    0.0787   -2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.9047   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    2.6042   -1.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4667    3.8207   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    2.9221   -2.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    2.5043   -2.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6829    1.7572   -3.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    2.0107   -4.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    1.1460   -5.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589    2.8220   -4.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    1.8121   -1.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1806    3.6739    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5618   -1.4942   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -1.3276    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -2.1165    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971   -2.7593   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -2.3731   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    1.9087    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    1.6924    5.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2551   -5.1179    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.4192    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    1.5339    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    2.6325   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.3689   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -0.1630   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    1.1626   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.9473   -3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -2.3811   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -2.5236   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    3.8222    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    4.7465   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    3.9194    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    2.2228   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    3.5265   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    0.0934   -5.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6605    1.6237   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5491   -0.6991    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -2.3168    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -2.8005   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 17 22  1  0  0  0  0
 38 39  1  0  0  0  0
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M  END

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    1.5734    1.3523    4.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    1.6031    3.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.1377    3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.1558    2.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    1.2801    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.5457    0.0215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0904   -0.9271    0.4261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1962   -1.4142    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -2.7076    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -3.0403    2.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -3.5042    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -1.0485    0.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0090   -2.4262    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -3.1451    2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -4.5472    1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -2.7221    3.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2308    2.0783   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    1.2389   -0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2704   -1.9047   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    2.6042   -1.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4667    3.8207   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    2.9221   -2.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    2.5043   -2.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6829    1.7572   -3.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2551   -5.1179    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.4192    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    1.5339    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    2.6325   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.3689   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -0.1630   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    1.1626   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.9473   -3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -2.3811   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -2.5236   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    3.8222    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    4.7465   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    3.9194    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    2.2228   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    3.5265   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    0.0934   -5.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.3691   -6.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.3523   -5.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.6237   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    3.6869    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    3.3900    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    4.6726    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -0.1922   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -0.6991    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -2.3168    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -2.8005   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  6 20  1  0
 17 22  1  0
 38 39  1  0
 20 21  1  6
 22 21  1  0
 22 23  1  6
 39 40  1  0
 22 24  1  0
 12 17  1  0
 12 13  1  0
 40 42  1  0
  7  8  1  0
 12  7  1  0
 25 26  1  0
 40 41  2  0
 34 35  1  0
 42 46  2  0
 35 37  2  0
 17 18  1  0
 35 36  1  0
 18 20  1  0
 29 30  1  0
  6  7  1  0
 30 32  2  0
  6 38  1  0
 30 31  1  0
 46 45  1  0
 13 14  1  0
 45 44  1  0
 14 15  1  0
 44 43  2  0
 14 16  2  0
 43 42  1  0
  8  9  1  0
 20 25  1  0
  9 10  1  0
 33 34  1  0
  9 11  2  0
 25 28  1  0
  6  5  1  1
 28 29  1  0
  5  4  1  0
 28 33  1  0
  4  2  1  0
 25 27  1  6
  2  1  1  0
 33 38  1  0
  2  3  2  0
 12 56  1  1
 17 60  1  1
 18 61  1  1
  7 52  1  6
 28 73  1  6
 33 77  1  6
 38 81  1  6
 46 84  1  0
 44 83  1  0
 43 82  1  0
 27 72  1  0
 19 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
  5 50  1  0
  5 51  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
M  END


  Mrv1652306192122033D          

 84 87  0  0  0  0            999 V2000
    1.5734    1.3523    4.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    1.6031    3.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.1377    3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.1558    2.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    1.2801    1.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6773    0.5457    0.0215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0904   -0.9271    0.4261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1962   -1.4142    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -2.7076    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -3.0403    2.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -3.5042    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -1.0485    0.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0090   -2.4262    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -3.1451    2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -4.5472    1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -2.7221    3.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -0.2274    0.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1582    1.2364    0.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2308    2.0783   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    1.2389   -0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2780    0.3234   -1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -0.4529   -1.4558 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6525    0.0787   -2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.9047   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    2.6042   -1.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4667    3.8207   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    2.9221   -2.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    2.5043   -2.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6829    1.7572   -3.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    2.0107   -4.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    1.1460   -5.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589    2.8220   -4.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    1.8121   -1.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4466    2.7067   -0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    2.6780   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    3.6739    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    1.9390   -1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    0.4517   -1.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6358   -0.1802   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -0.9018   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -1.0544   -2.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -1.4942   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -1.3276    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -2.1165    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971   -2.7593   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -2.3731   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    1.9087    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    1.6924    5.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    0.2814    4.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    0.8683    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    2.3413    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -1.5630   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -3.8877    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -3.2964    3.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -2.1931    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -0.6879    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -5.0253    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -4.5389    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -5.1179    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.4192    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    1.5339    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    2.6325   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.3689   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -0.1630   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    1.1626   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.9473   -3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -2.3811   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -2.5236   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    3.8222    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    4.7465   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    3.9194    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    2.2228   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    3.5265   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    0.0934   -5.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.3691   -6.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.3523   -5.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.6237   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    3.6869    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    3.3900    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    4.6726    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -0.1922   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -0.6991    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -2.3168    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -2.8005   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
 17 22  1  0  0  0  0
 38 39  1  0  0  0  0
 20 21  1  6  0  0  0
 22 21  1  0  0  0  0
 22 23  1  6  0  0  0
 39 40  1  0  0  0  0
 22 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 40 42  1  0  0  0  0
  7  8  1  0  0  0  0
 12  7  1  0  0  0  0
 25 26  1  0  0  0  0
 40 41  2  0  0  0  0
 34 35  1  0  0  0  0
 42 46  2  0  0  0  0
 35 37  2  0  0  0  0
 17 18  1  0  0  0  0
 35 36  1  0  0  0  0
 18 20  1  0  0  0  0
 29 30  1  0  0  0  0
  6  7  1  0  0  0  0
 30 32  2  0  0  0  0
  6 38  1  0  0  0  0
 30 31  1  0  0  0  0
 46 45  1  0  0  0  0
 13 14  1  0  0  0  0
 45 44  1  0  0  0  0
 14 15  1  0  0  0  0
 44 43  2  0  0  0  0
 14 16  2  0  0  0  0
 43 42  1  0  0  0  0
  8  9  1  0  0  0  0
 20 25  1  0  0  0  0
  9 10  1  0  0  0  0
 33 34  1  0  0  0  0
  9 11  2  0  0  0  0
 25 28  1  0  0  0  0
  6  5  1  1  0  0  0
 28 29  1  0  0  0  0
  5  4  1  0  0  0  0
 28 33  1  0  0  0  0
  4  2  1  0  0  0  0
 25 27  1  6  0  0  0
  2  1  1  0  0  0  0
 33 38  1  0  0  0  0
  2  3  2  0  0  0  0
 12 56  1  1  0  0  0
 17 60  1  1  0  0  0
 18 61  1  1  0  0  0
  7 52  1  6  0  0  0
 28 73  1  6  0  0  0
 33 77  1  6  0  0  0
 38 81  1  6  0  0  0
 46 84  1  0  0  0  0
 44 83  1  0  0  0  0
 43 82  1  0  0  0  0
 27 72  1  0  0  0  0
 19 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 26 71  1  0  0  0  0
 36 78  1  0  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
  5 50  1  0  0  0  0
  5 51  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C4=C([H])OC([H])=C4[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]13OC2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H38O16/c1-13(31)40-12-29-24(44-17(5)35)20(41-14(2)32)19-22(36)30(29,46-27(19,6)7)28(8,38)23(43-16(4)34)21(42-15(3)33)25(29)45-26(37)18-9-10-39-11-18/h9-11,19-25,36,38H,12H2,1-8H3/t19-,20+,21+,22-,23+,24-,25+,28+,29-,30+/m1/s1

> <INCHI_KEY>
FELPYEJQNHFWHQ-ZSEVBWKXSA-N

> <FORMULA>
C30H38O16

> <MOLECULAR_WEIGHT>
654.618

> <EXACT_MASS>
654.215985144

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
62.12744183814611

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R,5R,6R,7S,8S,9S,12R)-3,4,7,8-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl furan-3-carboxylate

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
-0.7859529986666668

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.651238384972313

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.665402463615667

> <JCHEM_PKA_STRONGEST_BASIC>
-3.052639663896867

> <JCHEM_POLAR_SURFACE_AREA>
220.62999999999994

> <JCHEM_REFRACTIVITY>
145.63009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,5R,6R,7S,8S,9S,12R)-3,4,7,8-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 87  0  0  0  0  0  0  0  0999 V2000
    1.5734    1.3523    4.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    1.6031    3.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.1377    3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.1558    2.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    1.2801    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.5457    0.0215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0904   -0.9271    0.4261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1962   -1.4142    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -2.7076    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2308    2.0783   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9589    2.8220   -4.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    1.8121   -1.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4466    2.7067   -0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    2.6780   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    3.6739    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    1.9390   -1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    0.4517   -1.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6358   -0.1802   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -0.9018   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -1.0544   -2.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -1.4942   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -1.3276    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -2.1165    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971   -2.7593   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -2.3731   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    1.9087    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    1.6924    5.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    0.2814    4.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    0.8683    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    2.3413    1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -1.5630   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -3.8877    2.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -3.2964    3.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -2.1931    2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -0.6879    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -5.0253    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -4.5389    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -5.1179    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.4192    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    1.5339    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    2.6325   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.3689   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -0.1630   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    1.1626   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.9473   -3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -2.3811   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -2.5236   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    3.8222    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    4.7465   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    3.9194    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    2.2228   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    3.5265   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    0.0934   -5.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.3691   -6.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.3523   -5.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    1.6237   -2.4264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691    3.6869    0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    3.3900    1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    4.6726    0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334   -0.1922   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491   -0.6991    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7800   -2.3168    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -2.8005   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  6 20  1  0
 17 22  1  0
 38 39  1  0
 20 21  1  6
 22 21  1  0
 22 23  1  6
 39 40  1  0
 22 24  1  0
 12 17  1  0
 12 13  1  0
 40 42  1  0
  7  8  1  0
 12  7  1  0
 25 26  1  0
 40 41  2  0
 34 35  1  0
 42 46  2  0
 35 37  2  0
 17 18  1  0
 35 36  1  0
 18 20  1  0
 29 30  1  0
  6  7  1  0
 30 32  2  0
  6 38  1  0
 30 31  1  0
 46 45  1  0
 13 14  1  0
 45 44  1  0
 14 15  1  0
 44 43  2  0
 14 16  2  0
 43 42  1  0
  8  9  1  0
 20 25  1  0
  9 10  1  0
 33 34  1  0
  9 11  2  0
 25 28  1  0
  6  5  1  1
 28 29  1  0
  5  4  1  0
 28 33  1  0
  4  2  1  0
 25 27  1  6
  2  1  1  0
 33 38  1  0
  2  3  2  0
 12 56  1  1
 17 60  1  1
 18 61  1  1
  7 52  1  6
 28 73  1  6
 33 77  1  6
 38 81  1  6
 46 84  1  0
 44 83  1  0
 43 82  1  0
 27 72  1  0
 19 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 24 68  1  0
 26 69  1  0
 26 70  1  0
 26 71  1  0
 36 78  1  0
 36 79  1  0
 36 80  1  0
 31 74  1  0
 31 75  1  0
 31 76  1  0
 15 57  1  0
 15 58  1  0
 15 59  1  0
 10 53  1  0
 10 54  1  0
 10 55  1  0
  5 50  1  0
  5 51  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.573   1.352   4.684  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.579   1.603   3.593  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.509   2.138   3.748  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.070   1.156   2.402  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.163   1.280   1.300  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.677   0.546   0.022  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.090  -0.927   0.426  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.196  -1.414   1.462  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.218  -2.708   1.391  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.080  -3.040   2.570  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.094  -3.504   0.518  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.569  -1.048   0.920  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.009  -2.426   0.897  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.886  -3.145   2.045  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.363  -4.547   1.823  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.449  -2.722   3.106  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.569  -0.227   0.068  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.158   1.236   0.196  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.231   2.078  -0.210  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.900   1.239  -0.706  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.278   0.323  -1.820  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.445  -0.453  -1.456  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.652   0.079  -2.260  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.270  -1.905  -1.928  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.560   2.604  -1.400  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.467   3.821  -0.467  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.699   2.922  -2.251  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.308   2.504  -2.330  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.683   1.757  -3.518  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.049   2.011  -4.638  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.421   1.146  -5.767  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.959   2.822  -4.712  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.899   1.812  -1.661  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.447   2.707  -0.670  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.795   2.678  -0.478  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.181   3.674   0.573  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.579   1.939  -1.052  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.487   0.452  -1.035  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.636  -0.180  -0.429  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.440  -0.902  -1.270  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.219  -1.054  -2.465  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.562  -1.494  -0.574  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.994  -1.328   0.774  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.109  -2.116   0.928  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.397  -2.759  -0.232  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.463  -2.373  -1.139  0.00  0.00           C+0
HETATM   47  H   UNK     0       2.492   1.909   4.483  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.159   1.692   5.638  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.780   0.281   4.757  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.807   0.868   1.606  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.015   2.341   1.135  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.949  -1.563  -0.449  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.724  -3.888   2.318  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.451  -3.296   3.425  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.724  -2.193   2.819  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.641  -0.688   1.952  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.760  -5.025   1.047  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.419  -4.539   1.540  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.255  -5.118   2.750  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.595  -0.419   0.400  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.959   1.534   1.223  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.936   2.632  -0.965  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.588  -0.369  -1.908  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.543  -0.163  -3.325  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.757   1.163  -2.247  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.192  -1.947  -3.022  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.356  -2.381  -1.577  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.122  -2.524  -1.625  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.265   3.822   0.281  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.599   4.747  -1.042  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.517   3.919   0.053  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.693   2.223  -2.941  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.041   3.527  -2.632  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.279   0.093  -5.509  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.165   1.369  -6.663  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.473   1.352  -5.978  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.661   1.624  -2.426  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.269   3.687   0.678  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.738   3.390   1.531  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.850   4.673   0.276  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.133  -0.192  -1.851  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.549  -0.699   1.533  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.780  -2.317   1.752  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.565  -2.801  -2.127  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   50   51                                             
CONECT    6   20    7   38    5                                             
CONECT    7    8   12    6   52                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   53   54   55                                             
CONECT   11    9                                                            
CONECT   12   17   13    7   56                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   57   58   59                                             
CONECT   16   14                                                            
CONECT   17   22   12   18   60                                             
CONECT   18   19   17   20   61                                             
CONECT   19   18   62                                                       
CONECT   20    6   21   18   25                                             
CONECT   21   20   22                                                       
CONECT   22   17   21   23   24                                             
CONECT   23   22   63   64   65                                             
CONECT   24   22   66   67   68                                             
CONECT   25   26   20   28   27                                             
CONECT   26   25   69   70   71                                             
CONECT   27   25   72                                                       
CONECT   28   25   29   33   73                                             
CONECT   29   30   28                                                       
CONECT   30   29   32   31                                                  
CONECT   31   30   74   75   76                                             
CONECT   32   30                                                            
CONECT   33   34   28   38   77                                             
CONECT   34   35   33                                                       
CONECT   35   34   37   36                                                  
CONECT   36   35   78   79   80                                             
CONECT   37   35                                                            
CONECT   38   39    6   33   81                                             
CONECT   39   38   40                                                       
CONECT   40   39   42   41                                                  
CONECT   41   40                                                            
CONECT   42   40   46   43                                                  
CONECT   43   44   42   82                                                  
CONECT   44   45   43   83                                                  
CONECT   45   46   44                                                       
CONECT   46   42   45   84                                                  
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   12                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   17                                                            
CONECT   61   18                                                            
CONECT   62   19                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   28                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   36                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   38                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   46                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  174    0
END

RDKit          3D

84 87  0  0  0  0  0  0  0  0999 V2000
    1.5734    1.3523    4.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    1.6031    3.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095    2.1377    3.7475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701    1.1558    2.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    1.2801    1.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.5457    0.0215 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0904   -0.9271    0.4261 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1962   -1.4142    1.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -2.7076    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802   -3.0403    2.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -3.5042    0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5688   -1.0485    0.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0090   -2.4262    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -3.1451    2.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -4.5472    1.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487   -2.7221    3.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -0.2274    0.0676 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1582    1.2364    0.1963 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2308    2.0783   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8998    1.2389   -0.7061 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2780    0.3234   -1.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -0.4529   -1.4558 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6525    0.0787   -2.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -1.9047   -1.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601    2.6042   -1.4003 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4667    3.8207   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986    2.9221   -2.2505 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    2.5043   -2.3301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6829    1.7572   -3.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487    2.0107   -4.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    1.1460   -5.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589    2.8220   -4.7123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8986    1.8121   -1.6609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4466    2.7067   -0.6695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951    2.6780   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1806    3.6739    0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787    1.9390   -1.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4869    0.4517   -1.0347 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6358   -0.1802   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -0.9018   -1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -1.0544   -2.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5618   -1.4942   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9938   -1.3276    0.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1092   -2.1165    0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3971   -2.7593   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -2.3731   -1.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    1.9087    4.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    1.6924    5.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    0.2814    4.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9494   -1.5630   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6412   -0.6879    1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -5.0253    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4189   -4.5389    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2551   -5.1179    2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952   -0.4192    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9593    1.5339    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    2.6325   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879   -0.3689   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -0.1630   -3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    1.1626   -2.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -1.9473   -3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -2.3811   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -2.5236   -1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    3.8222    0.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5988    4.7465   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5167    3.9194    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    2.2228   -2.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    3.5265   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793    0.0934   -5.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648    1.3691   -6.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4733    1.3523   -5.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1334   -0.1922   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7800   -2.3168    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -2.8005   -2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0
  6 20  1  0
 17 22  1  0
 38 39  1  0
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  1 47  1  0
  1 48  1  0
  1 49  1  0
M  END

View in JSmol

Synonyms

Value	Source
3-Furancarboxylate (3S,10R)-2,2,9b-trimethyl-4a,5b,7b,8a-tetraacetoxy-5abeta-(acetoxymethyl)-9,10-dihydroxy-3,4,5,5a,6,7,8,9-octahydro-2H-3b,9abeta-methano-1-benzoxepin-6b-yl ester	Generator
3-Furancarboxylate (3S,10R)-2,2,9beta-trimethyl-4alpha,5beta,7beta,8alpha-tetraacetoxy-5abeta-(acetoxymethyl)-9,10-dihydroxy-3,4,5,5a,6,7,8,9-octahydro-2H-3beta,9abeta-methano-1-benzoxepin-6beta-yl ester	Generator
3-Furancarboxylate (3S,10R)-2,2,9β-trimethyl-4α,5β,7β,8α-tetraacetoxy-5abeta-(acetoxymethyl)-9,10-dihydroxy-3,4,5,5a,6,7,8,9-octahydro-2H-3β,9abeta-methano-1-benzoxepin-6β-yl ester	Generator
3-Furancarboxylic acid (3S,10R)-2,2,9b-trimethyl-4a,5b,7b,8a-tetraacetoxy-5abeta-(acetoxymethyl)-9,10-dihydroxy-3,4,5,5a,6,7,8,9-octahydro-2H-3b,9abeta-methano-1-benzoxepin-6b-yl ester	Generator
3-Furancarboxylic acid (3S,10R)-2,2,9β-trimethyl-4α,5β,7β,8α-tetraacetoxy-5abeta-(acetoxymethyl)-9,10-dihydroxy-3,4,5,5a,6,7,8,9-octahydro-2H-3β,9abeta-methano-1-benzoxepin-6β-yl ester	Generator

Chemical Formula

C₃₀H₃₈O₁₆

Average Mass

654.6180 Da

Monoisotopic Mass

654.21599 Da

IUPAC Name

(1S,2S,3S,4R,5R,6R,7S,8S,9S,12R)-3,4,7,8-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl furan-3-carboxylate

Traditional Name

(1S,2S,3S,4R,5R,6R,7S,8S,9S,12R)-3,4,7,8-tetrakis(acetyloxy)-6-[(acetyloxy)methyl]-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.0^{1,6}]dodecan-5-yl furan-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])[C@@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]3(C([H])([H])OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C4=C([H])OC([H])=C4[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])[C@@]13OC2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H38O16/c1-13(31)40-12-29-24(44-17(5)35)20(41-14(2)32)19-22(36)30(29,46-27(19,6)7)28(8,38)23(43-16(4)34)21(42-15(3)33)25(29)45-26(37)18-9-10-39-11-18/h9-11,19-25,36,38H,12H2,1-8H3/t19-,20+,21+,22-,23+,24-,25+,28+,29-,30+/m1/s1

InChI Key

FELPYEJQNHFWHQ-ZSEVBWKXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Tripterygium wilfordii	JEOL database	Wang, X., et al, Chem. Pharm. Bull. 53, 607 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hexacarboxylic acids and derivatives. These are carboxylic acids containing exactly six carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Hexacarboxylic acids and derivatives

Direct Parent

Hexacarboxylic acids and derivatives

Alternative Parents

Substituents

Hexacarboxylic acid or derivatives
Agarofuran
Sesquiterpenoid
Furoic acid ester
Furoic acid or derivatives
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Oxepane
Cyclitol or derivatives
Cyclic alcohol
Furan
Heteroaromatic compound
Tertiary alcohol
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Ether
Dialkyl ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
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	1.68	ALOGPS
logP	-0.79	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.67	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	220.63 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	145.63 m³·mol⁻¹	ChemAxon
Polarizability	62.13 Å³	ChemAxon
Number of Rings	4	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

9344843

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11169748

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, X., et al. (2005). Wang, X., et al, Chem. Pharm. Bull. 53, 607 (2005). Chem. Pharm. Bull..

Showing NP-Card for 1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+ (NP0028071)

MOL for NP0028071 (1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+)

3D MOL for NP0028071 (1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+)

3D SDF for NP0028071 (1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+)

3D-SDF for NP0028071 (1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+)

PDB for NP0028071 (1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+)

3D PDB for NP0028071 (1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+)

SMILES for NP0028071 (1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+)

INCHI for NP0028071 (1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+)

Structure for NP0028071 (1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+)

3D Structure for NP0028071 (1beta-furanoyl-2beta,3alpha,7alpha,8beta,11-pentaacetoxy-4alpha,5alpha-di+)