NP-MRD: Showing NP-Card for (1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate (NP0308282)

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Record Information

Version

2.0

Created at

2022-09-11 01:57:50 UTC

Updated at

2022-09-11 01:57:50 UTC

NP-MRD ID

NP0308282

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate

Description

(1R,3R)-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6-{[(2R,3R,4R,5S)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl]-1-[(2S)-3,3-dimethyloxiran-2-yl]butyl acetate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. (1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate is found in Actaea racemosa. Based on a literature review very few articles have been published on (1R,3R)-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6-{[(2R,3R,4R,5S)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]Octadecan-15-yl]-1-[(2S)-3,3-dimethyloxiran-2-yl]butyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112203572D          

 50 56  0  0  1  0            999 V2000
   -2.4089   -5.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -3.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -3.4432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2241   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.8914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168   -0.9702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8256    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    1.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8929    2.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    1.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7852    1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6724    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3654    0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0216   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.0366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -2.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3801   -2.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  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
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 24  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END

     RDKit          3D

110116  0  0  0  0  0  0  0  0999 V2000
   12.9547   -0.1024   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5656   -0.5419   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2300   -1.5624    0.5121 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5484    0.2436   -0.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5944   -1.9241    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1048   -0.5528    0.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9426   -0.3102   -1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8884    0.1924    0.5363 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1052   -1.0906    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8381    0.0732    1.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037    0.2586   -0.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7833    1.9384    0.4206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3401    3.3267    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0874    1.0823    1.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4072   -0.3126   -1.9893 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7043    0.0029    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -0.1007    0.9520 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.2204   -0.1088   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6203   -0.8677    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9201   -0.7453    2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7237    1.8144    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -0.9681    2.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.6498    2.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.9563    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7236    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9792   -0.6556    3.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -1.0049    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139   -2.7055    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.5393    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297   -2.7781    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    1.4713   -2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748   -0.2921   -3.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3258   -1.3489   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0120   -0.4091   -3.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 23  1  0
 23 24  1  0
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 26 27  1  0
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 29 30  1  0
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 21 20  1  0
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 38 40  1  0
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 43 13  1  0
 13 14  1  1
 15 14  1  1
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 18 19  1  1
 13 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  5 49  1  0
 49 50  1  0
 49 47  1  0
 47 48  1  0
 10 44  1  0
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 44 46  1  0
 31 29  1  0
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 47  8  1  0
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 20 72  1  6
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 37 91  1  0
 39 92  1  0
 39 93  1  0
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 40 95  1  1
 41 96  1  0
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 42 98  1  0
 42 99  1  0
 43100  1  6
 14 63  1  0
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 16 65  1  0
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 17 67  1  0
 17 68  1  0
 19 69  1  0
 19 70  1  0
 19 71  1  0
 12 61  1  0
 12 62  1  0
 11 59  1  0
 11 60  1  0
 10 58  1  1
  8 57  1  6
  6 55  1  0
  6 56  1  0
  5 54  1  1
  1 51  1  0
  1 52  1  0
  1 53  1  0
 49109  1  6
 50110  1  0
 47107  1  6
 48108  1  0
 45101  1  0
 45102  1  0
 45103  1  0
 46104  1  0
 46105  1  0
 46106  1  0
M  END


  Mrv1652309112203572D          

 50 56  0  0  1  0            999 V2000
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   -2.1286   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -3.7336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -4.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -3.4432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2241   -3.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -1.8914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8971   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5214    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532   -0.5346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3335    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020   -0.2709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0083    0.3804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8256    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    1.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8929    2.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    3.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    3.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2165    3.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210    1.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7852    1.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6724    1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3654    0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4887    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5072   -1.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484   -1.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0216   -2.3510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971   -1.0201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1995   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -2.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   -2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -2.0366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8195   -1.4059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5680   -2.8125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3801   -2.9577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  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
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 24  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  6  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 13 43  1  0  0  0  0
 43 44  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
  8 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
  5 49  1  0  0  0  0
 49 50  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0308282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](C[C@@H](OC(C)=O)[C@@H]1OC1(C)C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@H]1OC[C@H](OC(C)=O)[C@H](O)[C@H]1O)C4(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H60O11/c1-19(16-22(47-20(2)40)32-35(6,7)50-32)27-29(43)31(45)37(9)25-11-10-24-34(4,5)26(12-13-38(24)18-39(25,38)15-14-36(27,37)8)49-33-30(44)28(42)23(17-46-33)48-21(3)41/h19,22-28,30-33,42,44-45H,10-18H2,1-9H3/t19-,22-,23+,24+,25+,26+,27+,28+,30-,31+,32+,33-,36-,37-,38-,39+/m1/s1

> <INCHI_KEY>
MRJOSYQMJVDQDS-UNGNFJHLSA-N

> <FORMULA>
C39H60O11

> <MOLECULAR_WEIGHT>
704.898

> <EXACT_MASS>
704.413562752

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
78.61502483600346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R)-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6-{[(2R,3R,4R,5S)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-1-[(2S)-3,3-dimethyloxiran-2-yl]butyl acetate

> <JCHEM_LOGP>
3.597364646999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.978842689489113

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.190065493678716

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6874558391084786

> <JCHEM_POLAR_SURFACE_AREA>
161.35

> <JCHEM_REFRACTIVITY>
178.99150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R)-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6-{[(2R,3R,4R,5S)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-1-[(2S)-3,3-dimethyloxiran-2-yl]butyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.497  -9.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.973  -8.147   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.966  -6.969   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -2.457  -7.876   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.934  -6.427   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.418  -6.156   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.105  -4.708   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.888  -3.531   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.365  -2.082   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.151  -1.811   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.675  -0.363   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.191  -0.092   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.183  -1.269   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.707   0.179   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.699  -0.998   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.222   0.451   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.738   0.722   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.731  -0.456   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.403   0.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.270  -0.506   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.216   0.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.741   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.635   2.137   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.580   3.352   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.000   4.779   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.945   5.995   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.365   7.421   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.471   5.784   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.106   3.142   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.532   3.722   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.322   2.196   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.615   1.361   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.979   0.695   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.698  -1.985   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.147  -2.508   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.424  -2.849   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.374  -4.388   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.208  -1.904   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.839  -3.399   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.692  -2.175   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.169  -3.624   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.653  -3.895   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.660  -2.717   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.144  -2.988   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.362  -4.513   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.002  -4.022   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.404  -3.802   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.396  -2.624   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.927  -5.250   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.443  -5.521   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   49                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   47                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   44                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   43                                             
CONECT   14   13   15                                                       
CONECT   15   14   13   16   40                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   38                                             
CONECT   19   18                                                            
CONECT   20   18   21   34                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29   31                                                       
CONECT   31   30   29   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   20   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   18   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   15   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   13   44                                                  
CONECT   44   43   10   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    8   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    5   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Value	Source
(1R,3R)-3-[(1S,3R,6S,8R,11R,12S,13R,15R,16R)-6-{[(2R,3R,4R,5S)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0,.0,.0,]octadecan-15-yl]-1-[(2S)-3,3-dimethyloxiran-2-yl]butyl acetic acid	Generator

Chemical Formula

C₃₉H₆₀O₁₁

Average Mass

704.8980 Da

Monoisotopic Mass

704.41356 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](C[C@@H](OC(C)=O)[C@@H]1OC1(C)C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@H]1OC[C@H](OC(C)=O)[C@H](O)[C@H]1O)C4(C)C

InChI Identifier

InChI=1S/C39H60O11/c1-19(16-22(47-20(2)40)32-35(6,7)50-32)27-29(43)31(45)37(9)25-11-10-24-34(4,5)26(12-13-38(24)18-39(25,38)15-14-36(27,37)8)49-33-30(44)28(42)23(17-46-33)48-21(3)41/h19,22-28,30-33,42,44-45H,10-18H2,1-9H3/t19-,22-,23+,24+,25+,26+,27+,28+,30-,31+,32+,33-,36-,37-,38-,39+/m1/s1

InChI Key

MRJOSYQMJVDQDS-UNGNFJHLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea racemosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Steroid ester
15-hydroxysteroid
Hydroxysteroid
16-oxosteroid
Oxosteroid
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Oxane
Monosaccharide
Cyclic alcohol
Ketone
Secondary alcohol
Carboxylic acid ester
Cyclic ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Dialkyl ether
Oxirane
Ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.6	ChemAxon
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	161.35 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	178.99 m³·mol⁻¹	ChemAxon
Polarizability	78.62 Å³	ChemAxon
Number of Rings	7	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

162916422

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate (NP0308282)

MOL for NP0308282 ((1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D MOL for NP0308282 ((1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D SDF for NP0308282 ((1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D-SDF for NP0308282 ((1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

PDB for NP0308282 ((1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D PDB for NP0308282 ((1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

SMILES for NP0308282 ((1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

INCHI for NP0308282 ((1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

Structure for NP0308282 ((1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)

3D Structure for NP0308282 ((1r,3r)-3-[(1s,3r,6s,8r,11r,12s,13r,15r,16r)-6-{[(2r,3r,4r,5s)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-15-yl]-1-[(2s)-3,3-dimethyloxiran-2-yl]butyl acetate)