NP-MRD: Showing NP-Card for Rakanmakilactone F (NP0027019)

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Record Information

Version

2.0

Created at

2021-06-19 18:45:39 UTC

Updated at

2021-06-29 23:52:54 UTC

NP-MRD ID

NP0027019

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rakanmakilactone F

Provided By

JEOL Database JEOL Logo

Description

Rakanmakilactone F is found in Podocarpus macrophyllus var. maki. Rakanmakilactone F was first documented in 2004 (Park, H.-S., et al.). Based on a literature review very few articles have been published on (1S,2R,4S,5R,10S,11R,14S,17R)-11-hydroxy-5-[(2R)-2-hydroxy-1-[(S)-methanesulfinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0²,⁴.0⁴,⁹.0¹⁴,¹⁷]Heptadec-8-ene-7,15-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123023D          

 55 59  0  0  0  0            999 V2000
    4.4623    3.6792    3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    3.5226    3.4240 S   0  3  2  0  0  3  0  0  0  0  0  0
    2.2702    1.9420    3.1393 O   0  5  0  0  0  1  0  0  0  0  0  0
    2.1696    4.4880    1.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6504    4.7080    1.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3403    5.5478    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    5.6025    3.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    3.4556    2.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6328    4.0201    2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    3.2379    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    3.6860    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    1.8124    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    1.3616    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -0.1359    1.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2058   -0.5773    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.0315    0.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9036   -1.3299    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -2.3420    0.1256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7806   -2.7641   -0.1211 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0440   -1.6523   -0.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0500   -1.8423   -2.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -1.6417   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -2.6251   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.3578   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.5433   -0.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4089   -0.2369   -0.3991 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9128    1.8204    0.2391 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0079    2.7876   -0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    2.3363    1.0202 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9910    3.0972    3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    4.7286    3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    3.2946    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    4.0065    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    5.4589    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    5.0832   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    5.7344    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    6.5369    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    5.6697    3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    3.0238    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    1.1830    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.0674    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -1.6472    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.3466    3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.4678    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -2.0300    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -3.1613    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -2.2060   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -3.6647   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -3.0954    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -1.7625   -2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -2.8273   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -1.1026   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.7788   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    0.1522   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.1268    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 25 24  1  0  0  0  0
 22 24  1  0  0  0  0
 14 16  1  0  0  0  0
 22 23  2  0  0  0  0
 14 26  1  0  0  0  0
 20 21  1  6  0  0  0
 14 13  1  0  0  0  0
 10 11  2  0  0  0  0
 26 25  1  0  0  0  0
  8  5  1  0  0  0  0
 25 27  1  0  0  0  0
  8 39  1  1  0  0  0
 27 29  1  0  0  0  0
  5  6  1  0  0  0  0
 13 29  1  0  0  0  0
  5  4  1  0  0  0  0
 13 12  2  0  0  0  0
 29 28  1  6  0  0  0
 27 28  1  0  0  0  0
 29  8  1  0  0  0  0
 26 54  1  6  0  0  0
  9 10  1  0  0  0  0
  4  2  1  0  0  0  0
 10 12  1  0  0  0  0
  5  7  1  1  0  0  0
 14 15  1  1  0  0  0
  2  3  1  1  0  0  0
 18 19  1  0  0  0  0
  9  8  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 16 44  1  6  0  0  0
 25 53  1  6  0  0  0
 27 55  1  1  0  0  0
 12 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  7 38  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 17 45  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END

     RDKit          3D

 55 59  0  0  0  0  0  0  0  0999 V2000
    4.4623    3.6792    3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    3.5226    3.4240 S   0  0  0  0  0  3  0  0  0  0  0  0
    2.2702    1.9420    3.1393 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.1696    4.4880    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    4.7080    1.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3403    5.5478    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    5.6025    3.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    3.4556    2.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6328    4.0201    2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    3.2379    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    3.6860    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    1.8124    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    1.3616    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -0.1359    1.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2058   -0.5773    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.0315    0.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9036   -1.3299    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -2.3420    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -2.7641   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -1.6523   -0.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0500   -1.8423   -2.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -1.6417   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -2.6251   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.3578   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.5433   -0.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4089   -0.2369   -0.3991 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9128    1.8204    0.2391 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0079    2.7876   -0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    2.3363    1.0202 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9910    3.0972    3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7125    3.2946    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    4.0065    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    5.4589    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    5.0832   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    5.7344    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    6.5369    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    5.6697    3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    3.0238    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    1.1830    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.0674    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -1.6472    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.3466    3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.4678    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -2.0300    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -3.1613    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -2.2060   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -3.6647   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -3.0954    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -1.7625   -2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1288    0.1522   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.1268    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0
 19 20  1  0
 20 22  1  0
 20 26  1  0
 25 24  1  0
 22 24  1  0
 14 16  1  0
 22 23  2  0
 14 26  1  0
 20 21  1  6
 14 13  1  0
 10 11  2  0
 26 25  1  0
  8  5  1  0
 25 27  1  0
  8 39  1  1
 27 29  1  0
  5  6  1  0
 13 29  1  0
  5  4  1  0
 13 12  2  0
 29 28  1  6
 27 28  1  0
 29  8  1  0
 26 54  1  6
  9 10  1  0
  4  2  1  0
 10 12  1  0
  5  7  1  1
 14 15  1  1
  2  3  1  1
 18 19  1  0
  9  8  1  0
 16 17  1  0
  2  1  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 16 44  1  6
 25 53  1  6
 27 55  1  1
 12 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  4 33  1  0
  4 34  1  0
  7 38  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 17 45  1  0
M  CHG  2   2   1   3  -1
M  END


  Mrv1652306202123023D          

 55 59  0  0  0  0            999 V2000
    4.4623    3.6792    3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    3.5226    3.4240 S   0  3  2  0  0  3  0  0  0  0  0  0
    2.2702    1.9420    3.1393 O   0  5  0  0  0  1  0  0  0  0  0  0
    2.1696    4.4880    1.9648 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6504    4.7080    1.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3403    5.5478    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    5.6025    3.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    3.4556    2.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6328    4.0201    2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    3.2379    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    3.6860    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2058   -0.5773    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.0315    0.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9036   -1.3299    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0440   -1.6523   -0.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0500   -1.8423   -2.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -1.6417   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -2.6251   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.3578   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.5433   -0.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4089   -0.2369   -0.3991 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9128    1.8204    0.2391 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0079    2.7876   -0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    2.3363    1.0202 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9910    3.0972    3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    4.7286    3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    3.2946    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    4.0065    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    5.4589    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    5.0832   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    5.7344    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    6.5369    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    5.6697    3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    3.0238    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    1.1830    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.0674    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -1.6472    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.3466    3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.4678    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -2.0300    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -3.1613    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -2.2060   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -3.6647   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -3.0954    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -1.7625   -2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -2.8273   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -1.1026   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.7788   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    0.1522   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.1268    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 25 24  1  0  0  0  0
 22 24  1  0  0  0  0
 14 16  1  0  0  0  0
 22 23  2  0  0  0  0
 14 26  1  0  0  0  0
 20 21  1  6  0  0  0
 14 13  1  0  0  0  0
 10 11  2  0  0  0  0
 26 25  1  0  0  0  0
  8  5  1  0  0  0  0
 25 27  1  0  0  0  0
  8 39  1  1  0  0  0
 27 29  1  0  0  0  0
  5  6  1  0  0  0  0
 13 29  1  0  0  0  0
  5  4  1  0  0  0  0
 13 12  2  0  0  0  0
 29 28  1  6  0  0  0
 27 28  1  0  0  0  0
 29  8  1  0  0  0  0
 26 54  1  6  0  0  0
  9 10  1  0  0  0  0
  4  2  1  0  0  0  0
 10 12  1  0  0  0  0
  5  7  1  1  0  0  0
 14 15  1  1  0  0  0
  2  3  1  1  0  0  0
 18 19  1  0  0  0  0
  9  8  1  0  0  0  0
 16 17  1  0  0  0  0
  2  1  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 16 44  1  6  0  0  0
 25 53  1  6  0  0  0
 27 55  1  1  0  0  0
 12 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  7 38  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 17 45  1  0  0  0  0
M  CHG  2   2   1   3  -1
M  END
> <DATABASE_ID>
NP0027019

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C(=O)O[C@]3([H])[C@@]4([H])O[C@@]44C(=C([H])C(=O)O[C@]4([H])[C@](O[H])(C([H])([H])[H])C([H])([H])[S@@+]([O-])C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]23[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O8S/c1-17-6-5-10(21)19(3)9-7-11(22)26-15(18(2,24)8-29(4)25)20(9)14(28-20)12(13(17)19)27-16(17)23/h7,10,12-15,21,24H,5-6,8H2,1-4H3/t10-,12+,13+,14-,15-,17+,18+,19+,20+,29+/m1/s1

> <INCHI_KEY>
SHHRLBQDNFCBIA-DNULPVSGSA-N

> <FORMULA>
C20H26O8S

> <MOLECULAR_WEIGHT>
426.48

> <EXACT_MASS>
426.134838971

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.80083678837491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(S)-[(2R)-2-hydroxy-2-[(1S,2R,4S,5R,10S,11R,14S,17R)-11-hydroxy-10,14-dimethyl-7,15-dioxo-3,6,16-trioxapentacyclo[8.6.1.0^{2,4}.0^{4,9}.0^{14,17}]heptadec-8-en-5-yl]propyl](methyl)-lambda3-sulfanylidene]oxo

> <ALOGPS_LOGP>
0.33

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_POLAR_SURFACE_AREA>
122.66000000000001

> <JCHEM_REFRACTIVITY>
101.435

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(2R)-2-hydroxy-2-[(1S,2R,4S,5R,10S,11R,14S,17R)-11-hydroxy-10,14-dimethyl-7,15-dioxo-3,6,16-trioxapentacyclo[8.6.1.0^{2,4}.0^{4,9}.0^{14,17}]heptadec-8-en-5-yl]propyl](methyl)-lambda3-sulfanylideneoxo

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 59  0  0  0  0  0  0  0  0999 V2000
    4.4623    3.6792    3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    3.5226    3.4240 S   0  0  0  0  0  3  0  0  0  0  0  0
    2.2702    1.9420    3.1393 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.1696    4.4880    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    4.7080    1.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3403    5.5478    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    5.6025    3.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    3.4556    2.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6328    4.0201    2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    3.2379    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    3.6860    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    1.8124    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    1.3616    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -0.1359    1.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2058   -0.5773    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.0315    0.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9036   -1.3299    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -2.3420    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -2.7641   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -1.6523   -0.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0500   -1.8423   -2.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -1.6417   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -2.6251   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.3578   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.5433   -0.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4089   -0.2369   -0.3991 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9128    1.8204    0.2391 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0079    2.7876   -0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    2.3363    1.0202 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9910    3.0972    3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    4.7286    3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    3.2946    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    4.0065    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    5.4589    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    5.0832   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    5.7344    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    6.5369    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    5.6697    3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    3.0238    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    1.1830    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.0674    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -1.6472    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.3466    3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.4678    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -2.0300    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -3.1613    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -2.2060   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -3.6647   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -3.0954    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -1.7625   -2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -2.8273   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -1.1026   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.7788   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    0.1522   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.1268    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0
 19 20  1  0
 20 22  1  0
 20 26  1  0
 25 24  1  0
 22 24  1  0
 14 16  1  0
 22 23  2  0
 14 26  1  0
 20 21  1  6
 14 13  1  0
 10 11  2  0
 26 25  1  0
  8  5  1  0
 25 27  1  0
  8 39  1  1
 27 29  1  0
  5  6  1  0
 13 29  1  0
  5  4  1  0
 13 12  2  0
 29 28  1  6
 27 28  1  0
 29  8  1  0
 26 54  1  6
  9 10  1  0
  4  2  1  0
 10 12  1  0
  5  7  1  1
 14 15  1  1
  2  3  1  1
 18 19  1  0
  9  8  1  0
 16 17  1  0
  2  1  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 16 44  1  6
 25 53  1  6
 27 55  1  1
 12 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  4 33  1  0
  4 34  1  0
  7 38  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 17 45  1  0
M  CHG  2   2   1   3  -1
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       4.462   3.679   3.133  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.683   3.523   3.424  0.00  0.00           S+1
HETATM    3  O   UNK     0       2.270   1.942   3.139  0.00  0.00           O-1
HETATM    4  C   UNK     0       2.170   4.488   1.965  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.650   4.708   1.892  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.340   5.548   0.638  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.336   5.603   3.001  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.273   3.456   2.052  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.633   4.020   2.135  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.736   3.238   2.102  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.853   3.686   2.322  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.546   1.812   1.796  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.389   1.362   1.277  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.090  -0.136   1.005  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.206  -0.577   2.204  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.379  -1.032   0.920  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.904  -1.330   2.215  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.225  -2.342   0.126  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.781  -2.764  -0.121  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.044  -1.652  -0.787  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.050  -1.842  -2.314  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.487  -1.642  -0.312  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.191  -2.625  -0.154  0.00  0.00           O+0
HETATM   24  O   UNK     0       1.906  -0.358  -0.092  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.886   0.543  -0.527  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.409  -0.237  -0.399  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.913   1.820   0.239  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.008   2.788  -0.308  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.291   2.336   1.020  0.00  0.00           C+0
HETATM   30  H   UNK     0       4.991   3.097   3.891  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.754   4.729   3.214  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.713   3.295   2.141  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.563   4.006   1.068  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.671   5.459   2.062  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.709   5.083  -0.280  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.733   5.734   0.528  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.809   6.537   0.713  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.641   5.670   3.027  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.106   3.024   3.046  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.395   1.183   2.031  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.760  -0.067   2.225  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.002  -1.647   2.217  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.694  -0.347   3.159  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.171  -0.468   0.410  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.361  -2.030   2.619  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.765  -3.161   0.615  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.702  -2.206  -0.854  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.781  -3.665  -0.749  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.331  -3.095   0.820  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.962  -1.763  -2.724  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.448  -2.827  -2.585  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.677  -1.103  -2.823  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.103   0.779  -1.577  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.129   0.152  -1.135  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.915   2.127   0.484  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4    3    1                                                  
CONECT    3    2                                                            
CONECT    4    5    2   33   34                                             
CONECT    5    8    6    4    7                                             
CONECT    6    5   35   36   37                                             
CONECT    7    5   38                                                       
CONECT    8    5   39   29    9                                             
CONECT    9   10    8                                                       
CONECT   10   11    9   12                                                  
CONECT   11   10                                                            
CONECT   12   13   10   40                                                  
CONECT   13   14   29   12                                                  
CONECT   14   16   26   13   15                                             
CONECT   15   14   41   42   43                                             
CONECT   16   18   14   17   44                                             
CONECT   17   16   45                                                       
CONECT   18   16   19   46   47                                             
CONECT   19   20   18   48   49                                             
CONECT   20   19   22   26   21                                             
CONECT   21   20   50   51   52                                             
CONECT   22   20   24   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22                                                       
CONECT   25   24   26   27   53                                             
CONECT   26   20   14   25   54                                             
CONECT   27   25   29   28   55                                             
CONECT   28   29   27                                                       
CONECT   29   27   13   28    8                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40   12                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

RDKit          3D

55 59  0  0  0  0  0  0  0  0999 V2000
    4.4623    3.6792    3.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832    3.5226    3.4240 S   0  0  0  0  0  3  0  0  0  0  0  0
    2.2702    1.9420    3.1393 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.1696    4.4880    1.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    4.7080    1.8916 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3403    5.5478    0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357    5.6025    3.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2727    3.4556    2.0521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6328    4.0201    2.1355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356    3.2379    2.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8530    3.6860    2.3224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    1.8124    1.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889    1.3616    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -0.1359    1.0050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2058   -0.5773    2.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3794   -1.0315    0.9195 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9036   -1.3299    2.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2249   -2.3420    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7806   -2.7641   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440   -1.6523   -0.7871 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0500   -1.8423   -2.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -1.6417   -0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -2.6251   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.3578   -0.0924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    0.5433   -0.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4089   -0.2369   -0.3991 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9128    1.8204    0.2391 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0079    2.7876   -0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2909    2.3363    1.0202 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9910    3.0972    3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    4.7286    3.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    3.2946    2.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626    4.0065    1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    5.4589    2.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    5.0832   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    5.7344    0.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8093    6.5369    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    5.6697    3.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063    3.0238    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    1.1830    2.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.0674    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -1.6472    2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.3466    3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.4678    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -2.0300    2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649   -3.1613    0.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017   -2.2060   -0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -3.6647   -0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -3.0954    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -1.7625   -2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -2.8273   -2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773   -1.1026   -2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1025    0.7788   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1288    0.1522   -1.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148    2.1268    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0
 19 20  1  0
 20 22  1  0
 20 26  1  0
 25 24  1  0
 22 24  1  0
 14 16  1  0
 22 23  2  0
 14 26  1  0
 20 21  1  6
 14 13  1  0
 10 11  2  0
 26 25  1  0
  8  5  1  0
 25 27  1  0
  8 39  1  1
 27 29  1  0
  5  6  1  0
 13 29  1  0
  5  4  1  0
 13 12  2  0
 29 28  1  6
 27 28  1  0
 29  8  1  0
 26 54  1  6
  9 10  1  0
  4  2  1  0
 10 12  1  0
  5  7  1  1
 14 15  1  1
  2  3  1  1
 18 19  1  0
  9  8  1  0
 16 17  1  0
  2  1  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 16 44  1  6
 25 53  1  6
 27 55  1  1
 12 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
 21 50  1  0
 21 51  1  0
 21 52  1  0
  6 35  1  0
  6 36  1  0
  6 37  1  0
  4 33  1  0
  4 34  1  0
  7 38  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 17 45  1  0
M  CHG  2   2   1   3  -1
M  END

View in JSmol

Synonyms

Value	Source
(1S,2R,4S,5R,10S,11R,14S,17R)-11-Hydroxy-5-[(2R)-2-hydroxy-1-[(S)-methanesulphinyl]propan-2-yl]-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.0,.0,.0,]heptadec-8-ene-7,15-dione	Generator

Chemical Formula

C₂₀H₂₆O₈S

Average Mass

426.4800 Da

Monoisotopic Mass

426.13484 Da

IUPAC Name

[(S)-[(2R)-2-hydroxy-2-[(1S,2R,4S,5R,10S,11R,14S,17R)-11-hydroxy-10,14-dimethyl-7,15-dioxo-3,6,16-trioxapentacyclo[8.6.1.0^{2,4}.0^{4,9}.0^{14,17}]heptadec-8-en-5-yl]propyl](methyl)-lambda3-sulfanylidene]oxo

Traditional Name

(S)-[(2R)-2-hydroxy-2-[(1S,2R,4S,5R,10S,11R,14S,17R)-11-hydroxy-10,14-dimethyl-7,15-dioxo-3,6,16-trioxapentacyclo[8.6.1.0^{2,4}.0^{4,9}.0^{14,17}]heptadec-8-en-5-yl]propyl](methyl)-lambda3-sulfanylideneoxo

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C(=O)O[C@]3([H])[C@@]4([H])O[C@@]44C(=C([H])C(=O)O[C@]4([H])[C@](O[H])(C([H])([H])[H])C([H])([H])[S@@](=O)C([H])([H])[H])[C@]1(C([H])([H])[H])[C@]23[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H26O8S/c1-17-6-5-10(21)19(3)9-7-11(22)26-15(18(2,24)8-29(4)25)20(9)14(28-20)12(13(17)19)27-16(17)23/h7,10,12-15,21,24H,5-6,8H2,1-4H3/t10-,12+,13+,14-,15-,17+,18+,19+,20+,29+/m1/s1

InChI Key

SHHRLBQDNFCBIA-DNULPVSGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Podocarpus macrophyllus var. maki	JEOL database	Park, H.-S., et al, Tetrahedron 60, 171 (2004)

Chemical Taxonomy

Classification

Not classified

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	0.33	ALOGPS
logS	-1.7	ALOGPS
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	122.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	101.44 m³·mol⁻¹	ChemAxon
Polarizability	41.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9616578

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11441715

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Park, H.-S., et al. (2004). Park, H.-S., et al, Tetrahedron 60, 171 (2004). Tetrahedron.

Showing NP-Card for Rakanmakilactone F (NP0027019)

MOL for NP0027019 (Rakanmakilactone F)

3D MOL for NP0027019 (Rakanmakilactone F)

3D SDF for NP0027019 (Rakanmakilactone F)

3D-SDF for NP0027019 (Rakanmakilactone F)

PDB for NP0027019 (Rakanmakilactone F)

3D PDB for NP0027019 (Rakanmakilactone F)

SMILES for NP0027019 (Rakanmakilactone F)

INCHI for NP0027019 (Rakanmakilactone F)

Structure for NP0027019 (Rakanmakilactone F)

3D Structure for NP0027019 (Rakanmakilactone F)