NP-MRD: Showing NP-Card for 7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial (NP0008216)

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Record Information

Version

2.0

Created at

2020-12-09 05:51:55 UTC

Updated at

2021-07-15 16:59:46 UTC

NP-MRD ID

NP0008216

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial

Provided By

NPAtlas

Description

(1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-3-yl acetate belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. 7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial is found in Daldinia concentrica. Based on a literature review very few articles have been published on (1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0⁴,¹²]Dodecan-3-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106083D          

 58 60  0  0  0  0            999 V2000
   -4.2742    1.9894    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    1.0473    1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    1.0140    0.8478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1881    1.3644    1.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    1.5928    1.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9829    1.6364    2.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    2.9256    2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    0.5593    0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3186    1.1632   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -0.0893    0.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6693    0.6698   -0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.2666    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    2.0667   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    1.1029    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -1.4803   -0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3917   -2.4215    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -1.4701   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -1.7981   -0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5796   -2.2477   -1.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2667   -3.6113   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -2.1950   -1.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5157   -0.7429   -0.9600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0276   -0.7992   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.3874    0.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4710   -0.6270    0.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2252   -0.7996    1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.9270    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    3.0322    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    1.8313    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    1.7645    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    2.6111    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    3.1592    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    2.9512    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    3.6662    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    1.6319   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    2.0625   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.5566   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -0.1841    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    2.0214   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    1.6855   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    3.1271   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -2.0363    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -2.6908    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -3.3602    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.8884   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -0.4540   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -2.0706   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -2.6841    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -1.7514   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -4.2066   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -2.7365   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -2.6381   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -0.1499   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    0.0591   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -0.7419    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453   -1.7090   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.0659    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -1.4479    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24  3  1  0  0  0  0
 25  8  1  0  0  0  0
 25 18  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  6  0  0  0
  5 31  1  6  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  1  0  0  0
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 16 42  1  0  0  0  0
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 22 53  1  6  0  0  0
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 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  1  0  0  0
 26 58  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.2742    1.9894    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    1.0473    1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    1.0140    0.8478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1881    1.3644    1.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    1.5928    1.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9829    1.6364    2.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    2.9256    2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    0.5593    0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3186    1.1632   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -0.0893    0.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6693    0.6698   -0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.2666    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    2.0667   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    1.1029    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -1.4803   -0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3917   -2.4215    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -1.4701   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -1.7981   -0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5796   -2.2477   -1.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2667   -3.6113   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -2.1950   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.7429   -0.9600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0276   -0.7992   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.3874    0.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4710   -0.6270    0.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8854    3.0322    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    1.8313    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    1.7645    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    2.6111    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    3.1592    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    2.9512    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    3.6662    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    1.6319   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    2.0625   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.5566   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -0.1841    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    2.0214   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    1.6855   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    3.1271   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -2.0363    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -2.6908    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2086   -1.8884   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -0.4540   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -2.0706   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -2.6841    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -1.7514   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -4.2066   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -2.7365   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -2.6381   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9268   -1.4479    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  1
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 18 19  1  0
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  3 30  1  6
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  7 33  1  0
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  9 35  1  0
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  9 37  1  0
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M  END


  Mrv1652306242106083D          

 58 60  0  0  0  0            999 V2000
   -4.2742    1.9894    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    1.0473    1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    1.0140    0.8478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1881    1.3644    1.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    1.5928    1.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9829    1.6364    2.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    2.9256    2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    0.5593    0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3186    1.1632   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -0.0893    0.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6693    0.6698   -0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.2666    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    2.0667   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    1.1029    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -1.4803   -0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3917   -2.4215    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -1.4701   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -1.7981   -0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5796   -2.2477   -1.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2667   -3.6113   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -2.1950   -1.2229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5157   -0.7429   -0.9600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0276   -0.7992   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.3874    0.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4710   -0.6270    0.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2252   -0.7996    1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.9270    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    3.0322    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    1.8313    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    1.7645    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    2.6111    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    3.1592    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    2.9512    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    3.6662    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    1.6319   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    2.0625   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.5566   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -0.1841    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    2.0214   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    1.6855   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    3.1271   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -2.0363    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -2.6908    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -3.3602    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.8884   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -0.4540   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -2.0706   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -2.6841    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -1.7514   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -4.2066   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -2.7365   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -2.6381   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -0.1499   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    0.0591   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -0.7419    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453   -1.7090   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.0659    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -1.4479    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 24  3  1  0  0  0  0
 25  8  1  0  0  0  0
 25 18  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  3 30  1  6  0  0  0
  5 31  1  6  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  1  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 48  1  1  0  0  0
 19 49  1  6  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  6  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  1  0  0  0
 26 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2([H])[C@@]([H])(OC([H])([H])[H])O[C@@]([H])(OC([H])([H])[H])[C@@]3(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]1([H])[C@]23O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H32O7/c1-9-8-11(21)13-17(3,4)15(25-10(2)20)18(5)16(24-7)26-14(23-6)12(9)19(13,18)22/h9,11-16,21-22H,8H2,1-7H3/t9-,11+,12-,13+,14+,15-,16-,18-,19-/m1/s1

> <INCHI_KEY>
JDIHIHVNNCZGOU-YICUCPOMSA-N

> <FORMULA>
C19H32O7

> <MOLECULAR_WEIGHT>
372.458

> <EXACT_MASS>
372.21480337

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
39.401813038622855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-yl acetate

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.1369186096666664

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.94726346785679

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.507350944025717

> <JCHEM_PKA_STRONGEST_BASIC>
-2.874071516115814

> <JCHEM_POLAR_SURFACE_AREA>
94.45

> <JCHEM_REFRACTIVITY>
91.55429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
   -4.2742    1.9894    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    1.0473    1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    1.0140    0.8478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1881    1.3644    1.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    1.5928    1.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9829    1.6364    2.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    2.9256    2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    0.5593    0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3186    1.1632   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -0.0893    0.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6693    0.6698   -0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.2666    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    2.0667   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    1.1029    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -1.4803   -0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3917   -2.4215    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -1.4701   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -1.7981   -0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5796   -2.2477   -1.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2667   -3.6113   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -2.1950   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.7429   -0.9600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0276   -0.7992   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.3874    0.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4710   -0.6270    0.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2252   -0.7996    1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.9270    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    3.0322    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    1.8313    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    1.7645    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    2.6111    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    3.1592    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    2.9512    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    3.6662    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    1.6319   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    2.0625   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.5566   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -0.1841    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    2.0214   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    1.6855   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    3.1271   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -2.0363    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -2.6908    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -3.3602    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.8884   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -0.4540   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -2.0706   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -2.6841    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -1.7514   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -4.2066   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -2.7365   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -2.6381   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -0.1499   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    0.0591   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -0.7419    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453   -1.7090   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.0659    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -1.4479    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  1
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 24  3  1  0
 25  8  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  6
  5 31  1  6
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  1
 13 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  1
 19 49  1  6
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  6
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  1
 26 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.274   1.989   1.145  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.372   1.047   1.611  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.188   1.014   0.848  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.188   1.364   1.761  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.057   1.593   1.185  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.983   1.636   2.219  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.526   2.926   2.348  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.384   0.559   0.140  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.319   1.163  -1.178  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.751  -0.089   0.325  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.669   0.670  -0.398  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.805   1.267   0.112  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.747   2.067  -0.717  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.022   1.103   1.346  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.548  -1.480  -0.308  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.392  -2.422   0.569  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.156  -1.470  -1.653  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.099  -1.798  -0.226  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.580  -2.248  -1.452  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.267  -3.611  -1.667  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.081  -2.195  -1.223  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.516  -0.743  -0.960  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.028  -0.799  -0.898  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.934  -0.387   0.365  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.471  -0.627   0.469  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.225  -0.800   1.865  0.00  0.00           O+0
HETATM   27  H   UNK     0      -5.165   1.927   1.817  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.885   3.032   1.290  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.639   1.831   0.128  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.328   1.765   0.066  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.001   2.611   0.732  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.015   3.159   1.381  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.226   2.951   3.183  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.701   3.666   2.457  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.333   1.632  -1.389  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.363   2.063  -1.263  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.106   0.557  -2.046  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.011  -0.184   1.400  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.744   2.021  -0.195  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.852   1.686  -1.734  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.473   3.127  -0.761  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.501  -2.036   1.583  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.339  -2.691   0.075  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.790  -3.360   0.632  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.209  -1.888  -1.643  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.280  -0.454  -2.098  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.629  -2.071  -2.416  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.002  -2.684   0.479  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.384  -1.751  -2.380  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.960  -4.207  -1.331  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.277  -2.736  -0.274  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.654  -2.638  -2.044  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.172  -0.150  -1.808  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.474   0.059  -1.482  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.430  -0.742   0.112  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.445  -1.709  -1.375  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.443  -1.066   1.115  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.927  -1.448   2.160  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   24   30                                             
CONECT    4    3    5                                                       
CONECT    5    4    6    8   31                                             
CONECT    6    5    7                                                       
CONECT    7    6   32   33   34                                             
CONECT    8    5    9   10   25                                             
CONECT    9    8   35   36   37                                             
CONECT   10    8   11   15   38                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12   39   40   41                                             
CONECT   14   12                                                            
CONECT   15   10   16   17   18                                             
CONECT   16   15   42   43   44                                             
CONECT   17   15   45   46   47                                             
CONECT   18   15   19   25   48                                             
CONECT   19   18   20   21   49                                             
CONECT   20   19   50                                                       
CONECT   21   19   22   51   52                                             
CONECT   22   21   23   24   53                                             
CONECT   23   22   54   55   56                                             
CONECT   24   22   25    3   57                                             
CONECT   25   24   26    8   18                                             
CONECT   26   25   58                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  120    0
END

RDKit          3D

58 60  0  0  0  0  0  0  0  0999 V2000
   -4.2742    1.9894    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3720    1.0473    1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1882    1.0140    0.8478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1881    1.3644    1.7605 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    1.5928    1.1854 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9829    1.6364    2.2186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5256    2.9256    2.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    0.5593    0.1404 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3186    1.1632   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7513   -0.0893    0.3251 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6693    0.6698   -0.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.2666    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    2.0667   -0.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0218    1.1029    1.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -1.4803   -0.3079 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3917   -2.4215    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -1.4701   -1.6529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -1.7981   -0.2255 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5796   -2.2477   -1.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2667   -3.6113   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -2.1950   -1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5157   -0.7429   -0.9600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0276   -0.7992   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338   -0.3874    0.3650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4710   -0.6270    0.4686 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2252   -0.7996    1.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1646    1.9270    1.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    3.0322    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6392    1.8313    0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3278    1.7645    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    2.6111    0.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    3.1592    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    2.9512    3.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    3.6662    2.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330    1.6319   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    2.0625   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058    0.5566   -2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0113   -0.1841    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    2.0214   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8522    1.6855   -1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4725    3.1271   -0.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -2.0363    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -2.6908    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896   -3.3602    0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.8884   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2801   -0.4540   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6288   -2.0706   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -2.6841    0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3836   -1.7514   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9597   -4.2066   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2767   -2.7365   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -2.6381   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715   -0.1499   -1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    0.0591   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -0.7419    0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453   -1.7090   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429   -1.0659    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -1.4479    2.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  1  1
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  1
 24  3  1  0
 25  8  1  0
 25 18  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  6
  5 31  1  6
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  1
 13 39  1  0
 13 40  1  0
 13 41  1  0
 16 42  1  0
 16 43  1  0
 16 44  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  1
 19 49  1  6
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  6
 23 54  1  0
 23 55  1  0
 23 56  1  0
 24 57  1  1
 26 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-Dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0,]dodecan-3-yl acetic acid	Generator

Chemical Formula

C₁₉H₃₂O₇

Average Mass

372.4580 Da

Monoisotopic Mass

372.21480 Da

IUPAC Name

(1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-yl acetate

Traditional Name

(1R,3R,4S,5R,7S,8S,9R,11S,12S)-11,12-dihydroxy-5,7-dimethoxy-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodecan-3-yl acetate

CAS Registry Number

Not Available

SMILES

CO[C@H]1O[C@@H](OC)[C@@]2(C)[C@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](O)C[C@@H](C)[C@H]1[C@]23O

InChI Identifier

InChI=1S/C19H32O7/c1-9-8-11(21)13-17(3,4)15(25-10(2)20)18(5)16(24-7)26-14(23-6)12(9)19(13,18)22/h9,11-16,21-22H,8H2,1-7H3/t9-,11+,12-,13+,14+,15-,16-,18-,19-/m1/s1

InChI Key

JDIHIHVNNCZGOU-YICUCPOMSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Daldinia concentrica	NPAtlas	19160523

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Oxane
Cyclic alcohol
Tertiary alcohol
Carboxylic acid ester
Secondary alcohol
Acetal
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Oxacycle
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.38	ALOGPS
logP	1.14	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	13.51	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.55 m³·mol⁻¹	ChemAxon
Polarizability	39.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA000062

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102034776

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial (NP0008216)

MOL for NP0008216 (7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial)

3D MOL for NP0008216 (7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial)

3D SDF for NP0008216 (7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial)

3D-SDF for NP0008216 (7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial)

PDB for NP0008216 (7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial)

3D PDB for NP0008216 (7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial)

SMILES for NP0008216 (7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial)

INCHI for NP0008216 (7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial)

Structure for NP0008216 (7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial)

3D Structure for NP0008216 (7a-acetoxy-15-methoxy-10-O-methyl-deacetyldihydrobotrydial)