NP-MRD: Showing NP-Card for grandifotane A (NP0039102)

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Record Information

Version

2.0

Created at

2021-06-20 21:37:33 UTC

Updated at

2021-06-30 00:12:15 UTC

NP-MRD ID

NP0039102

Secondary Accession Numbers

None

Natural Product Identification

Common Name

grandifotane A

Provided By

JEOL Database JEOL Logo

Description

Grandifotane A belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. grandifotane A is found in Khaya grandifoliola. grandifotane A was first documented in 2010 (PMID: 20000624). Based on a literature review very few articles have been published on Grandifotane A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123373D          

 76 81  0  0  0  0            999 V2000
    4.1740   -2.5258    4.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722   -1.2898    3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -1.3902    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -2.4239    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.0461    1.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1005   -0.3587   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.7047    1.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1270    1.4732    2.7259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3803    1.9182    3.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    0.5599    3.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    2.7635    2.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1149    2.9489    3.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    3.7515    4.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    3.8873    4.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.2737    4.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    2.5553    0.8609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2976    1.7992    0.5079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0119    1.8940   -0.9805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1438    3.3415   -1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    3.7902    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    4.9466    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    1.2639   -1.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3503   -0.2383   -1.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4034   -0.5758   -2.5513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0579   -0.1042   -2.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8337   -0.4130   -3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.8178   -1.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9084   -2.3088   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -3.0225   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -4.3591   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -4.5256   -1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -3.2876   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.2386   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    1.0964   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    1.5933    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    1.9301   -1.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0490    1.4294   -2.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6427    2.0813   -3.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.7388    0.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3678    2.6049   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519   -3.2423    3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -2.3281    5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -2.9329    4.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    0.5491    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -1.3027   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.0752    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    2.5277    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0722    3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    2.5188    4.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.0497    4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    0.2831    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -0.3672    3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    3.6557    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    2.9119    5.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    4.3039    4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    4.5685    5.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    2.3533    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    0.7910    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    1.7389   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.5919   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.8119   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.1168   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.6564   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -1.4705   -3.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -0.1796   -3.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.1508   -4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.6878   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -2.6069   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -5.2679   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -3.2686   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    1.9621   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.9649   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    3.0147   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    2.0159   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    3.0838    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    3.4036   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  0  0  0  0
 37 36  1  0  0  0  0
 36 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 27  1  0  0  0  0
 39  7  1  0  0  0  0
 25 26  1  6  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
 16 20  1  6  0  0  0
  8 11  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 11 16  1  0  0  0  0
 20 21  2  0  0  0  0
 22 18  1  0  0  0  0
 34 35  2  0  0  0  0
 28 32  2  0  0  0  0
 37 38  1  6  0  0  0
 16 17  1  0  0  0  0
 22 59  1  6  0  0  0
 17 18  1  0  0  0  0
 39 40  1  6  0  0  0
 22 39  1  0  0  0  0
  7  5  1  0  0  0  0
 22 23  1  0  0  0  0
  8  9  1  1  0  0  0
 18 37  1  0  0  0  0
  8 10  1  0  0  0  0
 25 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 23  1  0  0  0  0
  5  6  1  0  0  0  0
 25 37  1  0  0  0  0
  5  3  1  0  0  0  0
 16 39  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
 32 31  1  0  0  0  0
  2  1  1  0  0  0  0
 31 30  1  0  0  0  0
 12 13  1  0  0  0  0
 30 29  2  0  0  0  0
 13 15  2  0  0  0  0
 29 28  1  0  0  0  0
 13 14  1  0  0  0  0
 32 70  1  0  0  0  0
 30 69  1  0  0  0  0
 29 68  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
  7 46  1  6  0  0  0
 11 53  1  6  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 27 67  1  1  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 38 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
  5 44  1  1  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  6 45  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
M  END

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    4.1740   -2.5258    4.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722   -1.2898    3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -1.3902    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -2.4239    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.0461    1.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1005   -0.3587   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.7047    1.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1270    1.4732    2.7259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3803    1.9182    3.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    0.5599    3.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    2.7635    2.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1149    2.9489    3.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    3.7515    4.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    3.8873    4.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.2737    4.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    2.5553    0.8609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2976    1.7992    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    1.8940   -0.9805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1438    3.3415   -1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    3.7902    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    4.9466    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    1.2639   -1.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3503   -0.2383   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -0.5758   -2.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -0.1042   -2.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8337   -0.4130   -3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.8178   -1.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9084   -2.3088   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -3.0225   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -4.3591   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -4.5256   -1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -3.2876   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.2386   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    1.0964   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    1.5933    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    1.9301   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    1.4294   -2.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6427    2.0813   -3.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.7388    0.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3678    2.6049   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519   -3.2423    3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -2.3281    5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -2.9329    4.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    0.5491    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -1.3027   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.0752    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    2.5277    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0722    3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    2.5188    4.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.0497    4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    0.2831    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -0.3672    3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    3.6557    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    2.9119    5.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    4.3039    4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    4.5685    5.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    2.3533    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    0.7910    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    1.7389   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.5919   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.8119   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.1168   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.6564   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -1.4705   -3.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -0.1796   -3.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.1508   -4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.6878   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -2.6069   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -5.2679   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -3.2686   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    1.9621   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.9649   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    3.0147   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    2.0159   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    3.0838    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    3.4036   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  0
 37 36  1  0
 36 34  1  0
 34 33  1  0
 33 27  1  0
 39  7  1  0
 25 26  1  6
 27 28  1  0
  7  8  1  0
 16 20  1  6
  8 11  1  0
 18 19  1  6
 19 20  1  0
 11 16  1  0
 20 21  2  0
 22 18  1  0
 34 35  2  0
 28 32  2  0
 37 38  1  6
 16 17  1  0
 22 59  1  6
 17 18  1  0
 39 40  1  6
 22 39  1  0
  7  5  1  0
 22 23  1  0
  8  9  1  1
 18 37  1  0
  8 10  1  0
 25 24  1  0
 11 12  1  0
 24 23  1  0
  5  6  1  0
 25 37  1  0
  5  3  1  0
 16 39  1  0
  3  2  1  0
  3  4  2  0
 32 31  1  0
  2  1  1  0
 31 30  1  0
 12 13  1  0
 30 29  2  0
 13 15  2  0
 29 28  1  0
 13 14  1  0
 32 70  1  0
 30 69  1  0
 29 68  1  0
 17 57  1  0
 17 58  1  0
  7 46  1  6
 11 53  1  6
 24 62  1  0
 24 63  1  0
 23 60  1  0
 23 61  1  0
 36 71  1  0
 36 72  1  0
 27 67  1  1
 26 64  1  0
 26 65  1  0
 26 66  1  0
 38 73  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
  5 44  1  1
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
  6 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
M  END


  Mrv1652306202123373D          

 76 81  0  0  0  0            999 V2000
    4.1740   -2.5258    4.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722   -1.2898    3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -1.3902    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -2.4239    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.0461    1.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1005   -0.3587   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.7047    1.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1270    1.4732    2.7259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3803    1.9182    3.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    0.5599    3.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    2.7635    2.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1149    2.9489    3.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    3.7515    4.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    3.8873    4.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.2737    4.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    2.5553    0.8609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2976    1.7992    0.5079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0119    1.8940   -0.9805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1438    3.3415   -1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    3.7902    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    4.9466    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    1.2639   -1.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3503   -0.2383   -1.3996 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4034   -0.5758   -2.5513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0579   -0.1042   -2.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8337   -0.4130   -3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.8178   -1.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9084   -2.3088   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -3.0225   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -4.3591   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -4.5256   -1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -3.2876   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.2386   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    1.0964   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    1.5933    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    1.9301   -1.7426 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0490    1.4294   -2.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6427    2.0813   -3.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.7388    0.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3678    2.6049   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519   -3.2423    3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -2.3281    5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -2.9329    4.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    0.5491    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -1.3027   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.0752    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    2.5277    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0722    3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    2.5188    4.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.0497    4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    0.2831    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -0.3672    3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    3.6557    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    2.9119    5.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    4.3039    4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    4.5685    5.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    2.3533    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    0.7910    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    1.7389   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.5919   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.8119   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.1168   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.6564   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -1.4705   -3.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -0.1796   -3.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.1508   -4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.6878   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -2.6069   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -5.2679   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -3.2686   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    1.9621   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.9649   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    3.0147   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    2.0159   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    3.0838    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    3.4036   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  0  0  0  0
 37 36  1  0  0  0  0
 36 34  1  0  0  0  0
 34 33  1  0  0  0  0
 33 27  1  0  0  0  0
 39  7  1  0  0  0  0
 25 26  1  6  0  0  0
 27 28  1  0  0  0  0
  7  8  1  0  0  0  0
 16 20  1  6  0  0  0
  8 11  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  0  0  0  0
 11 16  1  0  0  0  0
 20 21  2  0  0  0  0
 22 18  1  0  0  0  0
 34 35  2  0  0  0  0
 28 32  2  0  0  0  0
 37 38  1  6  0  0  0
 16 17  1  0  0  0  0
 22 59  1  6  0  0  0
 17 18  1  0  0  0  0
 39 40  1  6  0  0  0
 22 39  1  0  0  0  0
  7  5  1  0  0  0  0
 22 23  1  0  0  0  0
  8  9  1  1  0  0  0
 18 37  1  0  0  0  0
  8 10  1  0  0  0  0
 25 24  1  0  0  0  0
 11 12  1  0  0  0  0
 24 23  1  0  0  0  0
  5  6  1  0  0  0  0
 25 37  1  0  0  0  0
  5  3  1  0  0  0  0
 16 39  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
 32 31  1  0  0  0  0
  2  1  1  0  0  0  0
 31 30  1  0  0  0  0
 12 13  1  0  0  0  0
 30 29  2  0  0  0  0
 13 15  2  0  0  0  0
 29 28  1  0  0  0  0
 13 14  1  0  0  0  0
 32 70  1  0  0  0  0
 30 69  1  0  0  0  0
 29 68  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
  7 46  1  6  0  0  0
 11 53  1  6  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 27 67  1  1  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 38 73  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
  5 44  1  1  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  6 45  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039102

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]23C(=O)O[C@]4(C2([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]42O[H])C2=C([H])OC([H])=C2[H])[C@]13C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O11/c1-14(30)38-22-24(2,3)19(18(32)21(33)36-6)26(5)16-7-9-25(4)20(15-8-10-37-12-15)39-17(31)11-29(25,35)28(16)13-27(22,26)23(34)40-28/h8,10,12,16,18-20,22,32,35H,7,9,11,13H2,1-6H3/t16-,18+,19+,20+,22+,25+,26-,27+,28-,29+/m1/s1

> <INCHI_KEY>
VDCDOIQPTDMABK-QLFMBACMSA-N

> <FORMULA>
C29H36O11

> <MOLECULAR_WEIGHT>
560.596

> <EXACT_MASS>
560.225761979

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
55.912527036656094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S)-2-[(1R,2S,6R,7S,10R,11S,12R,14S,15S)-14-(acetyloxy)-6-(furan-3-yl)-2-hydroxy-7,11,13,13-tetramethyl-4,16-dioxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,15}]octadecan-12-yl]-2-hydroxyacetate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.3286147533333335

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.070628955611813

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.319696027656704

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8887610153456955

> <JCHEM_POLAR_SURFACE_AREA>
158.8

> <JCHEM_REFRACTIVITY>
132.6978

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(methyl [(1R,2S,6R,7S,10R,11S,12R,14S,15S)-14-(acetyloxy)-6-(furan-3-yl)-2-hydroxy-7,11,13,13-tetramethyl-4,16-dioxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,15}]octadecan-12-yl](hydroxy)acetate)

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 81  0  0  0  0  0  0  0  0999 V2000
    4.1740   -2.5258    4.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722   -1.2898    3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -1.3902    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -2.4239    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.0461    1.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1005   -0.3587   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.7047    1.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1270    1.4732    2.7259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3803    1.9182    3.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    0.5599    3.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    2.7635    2.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1149    2.9489    3.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    3.7515    4.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    3.8873    4.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.2737    4.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    2.5553    0.8609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2976    1.7992    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    1.8940   -0.9805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1438    3.3415   -1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    3.7902    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    4.9466    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    1.2639   -1.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3503   -0.2383   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -0.5758   -2.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -0.1042   -2.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8337   -0.4130   -3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.8178   -1.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9084   -2.3088   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -3.0225   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -4.3591   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -4.5256   -1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -3.2876   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.2386   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    1.0964   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    1.5933    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    1.9301   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    1.4294   -2.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6427    2.0813   -3.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.7388    0.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3678    2.6049   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519   -3.2423    3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -2.3281    5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -2.9329    4.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    0.5491    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -1.3027   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.0752    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    2.5277    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0722    3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    2.5188    4.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.0497    4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    0.2831    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -0.3672    3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    3.6557    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    2.9119    5.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    4.3039    4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    4.5685    5.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    2.3533    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    0.7910    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    1.7389   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.5919   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.8119   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.1168   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.6564   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -1.4705   -3.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -0.1796   -3.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.1508   -4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.6878   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -2.6069   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -5.2679   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -3.2686   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    1.9621   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.9649   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    3.0147   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    2.0159   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    3.0838    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    3.4036   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  0
 37 36  1  0
 36 34  1  0
 34 33  1  0
 33 27  1  0
 39  7  1  0
 25 26  1  6
 27 28  1  0
  7  8  1  0
 16 20  1  6
  8 11  1  0
 18 19  1  6
 19 20  1  0
 11 16  1  0
 20 21  2  0
 22 18  1  0
 34 35  2  0
 28 32  2  0
 37 38  1  6
 16 17  1  0
 22 59  1  6
 17 18  1  0
 39 40  1  6
 22 39  1  0
  7  5  1  0
 22 23  1  0
  8  9  1  1
 18 37  1  0
  8 10  1  0
 25 24  1  0
 11 12  1  0
 24 23  1  0
  5  6  1  0
 25 37  1  0
  5  3  1  0
 16 39  1  0
  3  2  1  0
  3  4  2  0
 32 31  1  0
  2  1  1  0
 31 30  1  0
 12 13  1  0
 30 29  2  0
 13 15  2  0
 29 28  1  0
 13 14  1  0
 32 70  1  0
 30 69  1  0
 29 68  1  0
 17 57  1  0
 17 58  1  0
  7 46  1  6
 11 53  1  6
 24 62  1  0
 24 63  1  0
 23 60  1  0
 23 61  1  0
 36 71  1  0
 36 72  1  0
 27 67  1  1
 26 64  1  0
 26 65  1  0
 26 66  1  0
 38 73  1  0
 40 74  1  0
 40 75  1  0
 40 76  1  0
  5 44  1  1
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
  6 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       4.174  -2.526   4.026  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.172  -1.290   3.309  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.747  -1.390   2.027  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.377  -2.424   1.477  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.795  -0.046   1.291  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.101  -0.359  -0.078  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.439   0.705   1.361  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.127   1.473   2.726  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.380   1.918   3.505  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.299   0.560   3.656  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.330   2.764   2.314  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.115   2.949   3.056  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.187   3.752   4.155  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.170   3.887   4.775  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.202   4.274   4.590  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.984   2.555   0.861  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.298   1.799   0.508  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.012   1.894  -0.981  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.144   3.341  -1.123  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.734   3.790   0.037  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.004   4.947   0.289  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.411   1.264  -1.117  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.350  -0.238  -1.400  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.403  -0.576  -2.551  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.058  -0.104  -2.327  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.834  -0.413  -3.642  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.752  -0.818  -1.135  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.908  -2.309  -1.280  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.024  -3.022  -1.812  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.719  -4.359  -1.722  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.497  -4.526  -1.159  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.016  -3.288  -0.884  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.038  -0.239  -0.827  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.194   1.096  -0.738  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.982   1.593   0.059  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.458   1.930  -1.743  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.049   1.429  -2.041  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.643   2.081  -3.273  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.135   1.739   0.212  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.368   2.605  -0.126  0.00  0.00           C+0
HETATM   41  H   UNK     0       4.852  -3.242   3.552  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.532  -2.328   5.040  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.160  -2.933   4.089  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.636   0.549   1.655  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.878  -1.303  -0.218  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.672  -0.075   1.288  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.049   2.528   2.892  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.955   1.072   3.887  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.106   2.519   4.379  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.084   1.050   4.613  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.343   0.283   3.201  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.830  -0.367   3.888  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.964   3.656   2.398  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.515   2.912   5.127  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.870   4.304   4.047  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.111   4.569   5.629  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.192   2.353   0.814  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.340   0.791   0.917  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.906   1.739  -1.976  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.344  -0.592  -1.687  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.053  -0.812  -0.520  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.802  -0.117  -3.467  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.437  -1.656  -2.733  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.750  -1.470  -3.916  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.900  -0.180  -3.556  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.438   0.151  -4.494  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.161  -0.688  -0.226  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.941  -2.607  -2.209  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.239  -5.268  -1.992  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.041  -3.269  -0.415  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.068   1.962  -2.654  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.426   2.965  -1.380  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.439   3.015  -3.057  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.158   2.016  -0.599  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.791   3.084   0.760  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.126   3.404  -0.836  0.00  0.00           H+0
CONECT    1    2   41   42   43                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    7    6    3   44                                             
CONECT    6    5   45                                                       
CONECT    7   39    8    5   46                                             
CONECT    8    7   11    9   10                                             
CONECT    9    8   47   48   49                                             
CONECT   10    8   50   51   52                                             
CONECT   11    8   16   12   53                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13   54   55   56                                             
CONECT   15   13                                                            
CONECT   16   20   11   17   39                                             
CONECT   17   16   18   57   58                                             
CONECT   18   19   22   17   37                                             
CONECT   19   18   20                                                       
CONECT   20   16   19   21                                                  
CONECT   21   20                                                            
CONECT   22   18   59   39   23                                             
CONECT   23   22   24   60   61                                             
CONECT   24   25   23   62   63                                             
CONECT   25   27   26   24   37                                             
CONECT   26   25   64   65   66                                             
CONECT   27   25   33   28   67                                             
CONECT   28   27   32   29                                                  
CONECT   29   30   28   68                                                  
CONECT   30   31   29   69                                                  
CONECT   31   32   30                                                       
CONECT   32   28   31   70                                                  
CONECT   33   34   27                                                       
CONECT   34   36   33   35                                                  
CONECT   35   34                                                            
CONECT   36   37   34   71   72                                             
CONECT   37   36   38   18   25                                             
CONECT   38   37   73                                                       
CONECT   39    7   40   22   16                                             
CONECT   40   39   74   75   76                                             
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   30                                                            
CONECT   70   32                                                            
CONECT   71   36                                                            
CONECT   72   36                                                            
CONECT   73   38                                                            
CONECT   74   40                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  162    0
END

RDKit          3D

76 81  0  0  0  0  0  0  0  0999 V2000
    4.1740   -2.5258    4.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722   -1.2898    3.3093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469   -1.3902    2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -2.4239    1.4771 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.0461    1.2907 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1005   -0.3587   -0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.7047    1.3610 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1270    1.4732    2.7259 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3803    1.9182    3.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994    0.5599    3.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3296    2.7635    2.3136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1149    2.9489    3.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1870    3.7515    4.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    3.8873    4.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.2737    4.5895 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    2.5553    0.8609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2976    1.7992    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0119    1.8940   -0.9805 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1438    3.3415   -1.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7344    3.7902    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    4.9466    0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4113    1.2639   -1.1174 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3503   -0.2383   -1.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4034   -0.5758   -2.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0579   -0.1042   -2.3273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8337   -0.4130   -3.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7518   -0.8178   -1.1349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9084   -2.3088   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244   -3.0225   -1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -4.3591   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -4.5256   -1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -3.2876   -0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.2386   -0.8265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1938    1.0964   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822    1.5933    0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    1.9301   -1.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0490    1.4294   -2.0411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6427    2.0813   -3.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    1.7388    0.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3678    2.6049   -0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519   -3.2423    3.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -2.3281    5.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1600   -2.9329    4.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    0.5491    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -1.3027   -0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.0752    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    2.5277    2.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0722    3.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    2.5188    4.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.0497    4.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    0.2831    3.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -0.3672    3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    3.6557    2.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5145    2.9119    5.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8702    4.3039    4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    4.5685    5.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    2.3533    0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    0.7910    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    1.7389   -1.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -0.5919   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0528   -0.8119   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.1168   -3.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -1.6564   -2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -1.4705   -3.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996   -0.1796   -3.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381    0.1508   -4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1607   -0.6878   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9408   -2.6069   -2.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -5.2679   -1.9918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -3.2686   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677    1.9621   -2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    2.9649   -1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    3.0147   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580    2.0159   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    3.0838    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    3.4036   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 27  1  0
 37 36  1  0
 36 34  1  0
 34 33  1  0
 33 27  1  0
 39  7  1  0
 25 26  1  6
 27 28  1  0
  7  8  1  0
 16 20  1  6
  8 11  1  0
 18 19  1  6
 19 20  1  0
 11 16  1  0
 20 21  2  0
 22 18  1  0
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  7  5  1  0
 22 23  1  0
  8  9  1  1
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  8 10  1  0
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 11 12  1  0
 24 23  1  0
  5  6  1  0
 25 37  1  0
  5  3  1  0
 16 39  1  0
  3  2  1  0
  3  4  2  0
 32 31  1  0
  2  1  1  0
 31 30  1  0
 12 13  1  0
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 13 15  2  0
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 13 14  1  0
 32 70  1  0
 30 69  1  0
 29 68  1  0
 17 57  1  0
 17 58  1  0
  7 46  1  6
 11 53  1  6
 24 62  1  0
 24 63  1  0
 23 60  1  0
 23 61  1  0
 36 71  1  0
 36 72  1  0
 27 67  1  1
 26 64  1  0
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 26 66  1  0
 38 73  1  0
 40 74  1  0
 40 75  1  0
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  5 44  1  1
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 10 52  1  0
  6 45  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
 14 54  1  0
 14 55  1  0
 14 56  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₉H₃₆O₁₁

Average Mass

560.5960 Da

Monoisotopic Mass

560.22576 Da

IUPAC Name

methyl (2S)-2-[(1R,2S,6R,7S,10R,11S,12R,14S,15S)-14-(acetyloxy)-6-(furan-3-yl)-2-hydroxy-7,11,13,13-tetramethyl-4,16-dioxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,15}]octadecan-12-yl]-2-hydroxyacetate

Traditional Name

(S)-(methyl [(1R,2S,6R,7S,10R,11S,12R,14S,15S)-14-(acetyloxy)-6-(furan-3-yl)-2-hydroxy-7,11,13,13-tetramethyl-4,16-dioxo-5,17-dioxapentacyclo[13.2.1.0^{1,10}.0^{2,7}.0^{11,15}]octadecan-12-yl](hydroxy)acetate)

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]1([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]23C(=O)O[C@]4(C2([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[C@@]42O[H])C2=C([H])OC([H])=C2[H])[C@]13C([H])([H])[H]

InChI Identifier

InChI=1S/C29H36O11/c1-14(30)38-22-24(2,3)19(18(32)21(33)36-6)26(5)16-7-9-25(4)20(15-8-10-37-12-15)39-17(31)11-29(25,35)28(16)13-27(22,26)23(34)40-28/h8,10,12,16,18-20,22,32,35H,7,9,11,13H2,1-6H3/t16-,18+,19+,20+,22+,25+,26-,27+,28-,29+/m1/s1

InChI Key

VDCDOIQPTDMABK-QLFMBACMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Khaya grandifoliola	JEOL database	Yuan, T., et al, Org. Lett. 12, 252 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
Steroid lactone
10-hydroxysteroid
Hydroxysteroid
12-oxosteroid
Oxosteroid
2-oxosteroid
3-oxasteroid
Steroid
Tetracarboxylic acid or derivatives
Delta valerolactone
Delta_valerolactone
Gamma butyrolactone
Oxane
Tertiary alcohol
Cyclic alcohol
Furan
Tetrahydrofuran
Methyl ester
Heteroaromatic compound
Lactone
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.54	ALOGPS
logP	1.33	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.32	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	158.8 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.7 m³·mol⁻¹	ChemAxon
Polarizability	55.91 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28287220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102171884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yuan T, Zhu RX, Zhang H, Odeku OA, Yang SP, Liao SG, Yue JM: Structure determination of grandifotane A from Khaya grandifoliola by NMR, X-ray diffraction, and ECD calculation. Org Lett. 2010 Jan 15;12(2):252-5. doi: 10.1021/ol902565s. [PubMed:20000624 ]
Yuan, T., et al. (2010). Yuan, T., et al, Org. Lett. 12, 252 (2010). Org. Lett..

Showing NP-Card for grandifotane A (NP0039102)

MOL for NP0039102 (grandifotane A)

3D MOL for NP0039102 (grandifotane A)

3D SDF for NP0039102 (grandifotane A)

3D-SDF for NP0039102 (grandifotane A)

PDB for NP0039102 (grandifotane A)

3D PDB for NP0039102 (grandifotane A)

SMILES for NP0039102 (grandifotane A)

INCHI for NP0039102 (grandifotane A)

Structure for NP0039102 (grandifotane A)

3D Structure for NP0039102 (grandifotane A)