NP-MRD: Showing NP-Card for kadsuphilactone B (NP0038917)

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Record Information

Version

2.0

Created at

2021-06-20 21:28:56 UTC

Updated at

2021-06-30 00:11:58 UTC

NP-MRD ID

NP0038917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kadsuphilactone B

Provided By

JEOL Database JEOL Logo

Description

kadsuphilactone B is found in Kadsura philippinensis. kadsuphilactone B was first documented in 2005 (Shen, Y.-C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123283D          

 77 82  0  0  0  0            999 V2000
    2.0958    1.8023    8.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    1.3953    6.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.1216    6.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.2401    5.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8688    0.9540    4.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    0.7791    2.6581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8649   -0.3290    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    1.9957    2.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.4979    2.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4005    1.6169    2.3145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6001    1.6158    1.1459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3127    0.3181    0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.4712    0.5862   -2.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.0242   -0.7054   -1.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.1309    2.1523    4.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1418   -0.2933    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8490    2.6122    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    1.4225    3.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6887    1.1633   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7300   -1.4396   -3.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    0.7524   -6.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    1.6221   -5.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    0.3431   -5.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    0.0218   -6.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6486   -5.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    1.0533   -5.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -4.0413   -5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -3.2801   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    0.8025   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -0.6235   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -2.5261   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -2.1561   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -1.1612   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.9056    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.1767   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.3101   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    1.1939   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 31 12  1  0  0  0  0
  4  3  1  0  0  0  0
 34 35  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
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 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 31  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  6  0  0  0
 26 27  1  0  0  0  0
 33 34  1  0  0  0  0
  9  6  1  0  0  0  0
 34  2  1  0  0  0  0
  9 47  1  1  0  0  0
 26 17  1  0  0  0  0
 29 28  1  0  0  0  0
 17 18  1  0  0  0  0
  2  3  2  0  0  0  0
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 18 21  1  0  0  0  0
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 25 24  2  0  0  0  0
 14 12  1  0  0  0  0
 21 22  1  0  0  0  0
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 31 30  1  0  0  0  0
  6  8  1  6  0  0  0
 14 28  1  0  0  0  0
  5 42  1  1  0  0  0
  5  6  1  0  0  0  0
 12 13  1  1  0  0  0
  4  5  1  0  0  0  0
 18 19  1  6  0  0  0
  2  1  1  0  0  0  0
 18 20  1  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  6  0  0  0
 17 16  1  0  0  0  0
 22 23  2  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  3 39  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
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 29 71  1  0  0  0  0
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M  END

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
    2.0958    1.8023    8.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    1.3953    6.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.1216    6.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.2401    5.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    0.9540    4.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    0.7791    2.6581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8649   -0.3290    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    1.9957    2.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.4979    2.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4005    1.6169    2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    1.6158    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127    0.3181    0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1131   -0.8103    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947    0.3766   -1.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2035    0.3645   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    0.5862   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -0.6294   -3.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
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 16 15  1  0
 31 12  1  0
  4  3  1  0
 34 35  2  0
  5 33  1  0
  6  7  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 31  1  0
 28 26  1  0
 28 27  1  6
 26 27  1  0
 33 34  1  0
  9  6  1  0
 34  2  1  0
  9 47  1  1
 26 17  1  0
 29 28  1  0
 17 18  1  0
  2  3  2  0
 26 25  1  6
 18 21  1  0
 29 30  1  0
 25 24  2  0
 14 12  1  0
 21 22  1  0
 24 22  1  0
 31 30  1  0
  6  8  1  6
 14 28  1  0
  5 42  1  1
  5  6  1  0
 12 13  1  1
  4  5  1  0
 18 19  1  6
  2  1  1  0
 18 20  1  0
 14 15  1  0
 31 32  1  6
 17 16  1  0
 22 23  2  0
  4 40  1  0
  4 41  1  0
  3 39  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 14 55  1  6
 16 58  1  0
 16 59  1  0
 15 56  1  0
 15 57  1  0
 11 50  1  0
 11 51  1  0
 10 48  1  0
 10 49  1  0
 27 69  1  0
 27 70  1  0
 17 60  1  1
 25 68  1  0
 24 67  1  0
  8 46  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 32 75  1  0
 32 76  1  0
 32 77  1  0
M  END


  Mrv1652306202123283D          

 77 82  0  0  0  0            999 V2000
    2.0958    1.8023    8.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    1.3953    6.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.1216    6.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.2401    5.0089 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8688    0.9540    4.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    0.7791    2.6581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8649   -0.3290    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    1.9957    2.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.4979    2.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4005    1.6169    2.3145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6001    1.6158    1.1459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3127    0.3181    0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1131   -0.8103    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947    0.3766   -1.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2035    0.3645   -1.3963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4712    0.5862   -2.8806 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0337   -0.6294   -3.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1986   -0.4054   -5.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2548    0.6396   -5.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418    0.0406   -5.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -1.6682   -5.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -2.2076   -6.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -2.2298   -7.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -3.0245   -5.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -2.5556   -3.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -1.1644   -3.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5551   -0.2418   -3.3164 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0242   -0.7054   -1.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9083   -1.6955   -1.2044 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6872   -1.1651    0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2524    0.2202    0.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0240    1.2855   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    2.1523    4.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    2.4825    5.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    3.6117    6.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.9468    8.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    2.2587    8.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    2.5253    8.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.6833    7.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -1.1082    4.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.5221    4.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    1.1624    4.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -1.3250    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -0.1966    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -0.2933    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    2.7357    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019   -0.4043    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    2.6122    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    1.4225    3.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.5011    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    1.6843    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -0.5667    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -0.9540    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.7799    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    1.3508   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -0.5847   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    1.1633   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    0.7540   -3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    1.5003   -3.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -1.4396   -3.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    0.7524   -6.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    1.6221   -5.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    0.3431   -5.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    0.0218   -6.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6486   -5.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    1.0533   -5.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -4.0413   -5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -3.2801   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    0.8025   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -0.6235   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -2.5261   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -2.1561   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -1.1612   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.9056    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.1767   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.3101   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    1.1939   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0  0  0  0
 31 12  1  0  0  0  0
  4  3  1  0  0  0  0
 34 35  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
  9 31  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  6  0  0  0
 26 27  1  0  0  0  0
 33 34  1  0  0  0  0
  9  6  1  0  0  0  0
 34  2  1  0  0  0  0
  9 47  1  1  0  0  0
 26 17  1  0  0  0  0
 29 28  1  0  0  0  0
 17 18  1  0  0  0  0
  2  3  2  0  0  0  0
 26 25  1  6  0  0  0
 18 21  1  0  0  0  0
 29 30  1  0  0  0  0
 25 24  2  0  0  0  0
 14 12  1  0  0  0  0
 21 22  1  0  0  0  0
 24 22  1  0  0  0  0
 31 30  1  0  0  0  0
  6  8  1  6  0  0  0
 14 28  1  0  0  0  0
  5 42  1  1  0  0  0
  5  6  1  0  0  0  0
 12 13  1  1  0  0  0
  4  5  1  0  0  0  0
 18 19  1  6  0  0  0
  2  1  1  0  0  0  0
 18 20  1  0  0  0  0
 14 15  1  0  0  0  0
 31 32  1  6  0  0  0
 17 16  1  0  0  0  0
 22 23  2  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  3 39  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 14 55  1  6  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 17 60  1  1  0  0  0
 25 68  1  0  0  0  0
 24 67  1  0  0  0  0
  8 46  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@](C([H])([H])[H])([C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])=C([H])C(=O)OC4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1([H])OC(=O)C(=C([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O5/c1-18-7-10-22(34-24(18)32)28(6,33)20-11-13-26(4)21-9-8-19-25(2,3)35-23(31)12-14-29(19)17-30(21,29)16-15-27(20,26)5/h7,12,14,19-22,33H,8-11,13,15-17H2,1-6H3/t19-,20-,21-,22-,26-,27+,28+,29+,30-/m0/s1

> <INCHI_KEY>
FSLAFDXATUXTAG-WCWJILLASA-N

> <FORMULA>
C30H42O5

> <MOLECULAR_WEIGHT>
482.661

> <EXACT_MASS>
482.303224452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
55.083666748569684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,9R,12S,13S,16S,17R)-16-[(1R)-1-hydroxy-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0^{1,3}.0^{3,9}.0^{13,17}]nonadec-4-en-6-one

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.268332346666666

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.782272501303915

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3314340079296674

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
134.74

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,9R,12S,13S,16S,17R)-16-[(1R)-1-hydroxy-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0^{1,3}.0^{3,9}.0^{13,17}]nonadec-4-en-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
    2.0958    1.8023    8.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    1.3953    6.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.1216    6.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.2401    5.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    0.9540    4.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    0.7791    2.6581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8649   -0.3290    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    1.9957    2.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.4979    2.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4005    1.6169    2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    1.6158    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127    0.3181    0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1131   -0.8103    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947    0.3766   -1.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2035    0.3645   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    0.5862   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -0.6294   -3.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1986   -0.4054   -5.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2548    0.6396   -5.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418    0.0406   -5.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -1.6682   -5.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -2.2076   -6.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -2.2298   -7.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -3.0245   -5.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -2.5556   -3.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -1.1644   -3.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5551   -0.2418   -3.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.7054   -1.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9083   -1.6955   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -1.1651    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    0.2202    0.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0240    1.2855   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    2.1523    4.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    2.4825    5.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6229    3.6117    6.1988 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.9468    8.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    2.2587    8.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    2.5253    8.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -0.6833    7.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -1.1082    4.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -0.5221    4.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9059    1.1624    4.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -1.3250    2.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082   -0.1966    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418   -0.2933    1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9708    2.7357    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019   -0.4043    2.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490    2.6122    2.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1204    1.4225    3.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4343    2.5011    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    1.6843    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817   -0.5667    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -0.9540    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.7799    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    1.3508   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -0.5847   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6887    1.1633   -0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469    0.7540   -3.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9675    1.5003   -3.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7300   -1.4396   -3.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4585    0.7524   -6.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669    1.6221   -5.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    0.3431   -5.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    0.0218   -6.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6486   -5.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    1.0533   -5.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1536   -4.0413   -5.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -3.2801   -3.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291    0.8025   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -0.6235   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -2.5261   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -2.1561   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -1.1612   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.9056    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.1767   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.3101   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    1.1939   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 31 12  1  0
  4  3  1  0
 34 35  2  0
  5 33  1  0
  6  7  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9 31  1  0
 28 26  1  0
 28 27  1  6
 26 27  1  0
 33 34  1  0
  9  6  1  0
 34  2  1  0
  9 47  1  1
 26 17  1  0
 29 28  1  0
 17 18  1  0
  2  3  2  0
 26 25  1  6
 18 21  1  0
 29 30  1  0
 25 24  2  0
 14 12  1  0
 21 22  1  0
 24 22  1  0
 31 30  1  0
  6  8  1  6
 14 28  1  0
  5 42  1  1
  5  6  1  0
 12 13  1  1
  4  5  1  0
 18 19  1  6
  2  1  1  0
 18 20  1  0
 14 15  1  0
 31 32  1  6
 17 16  1  0
 22 23  2  0
  4 40  1  0
  4 41  1  0
  3 39  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 29 71  1  0
 29 72  1  0
 30 73  1  0
 30 74  1  0
 14 55  1  6
 16 58  1  0
 16 59  1  0
 15 56  1  0
 15 57  1  0
 11 50  1  0
 11 51  1  0
 10 48  1  0
 10 49  1  0
 27 69  1  0
 27 70  1  0
 17 60  1  1
 25 68  1  0
 24 67  1  0
  8 46  1  0
 13 52  1  0
 13 53  1  0
 13 54  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 32 75  1  0
 32 76  1  0
 32 77  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       2.096   1.802   8.301  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.148   1.395   6.862  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.290   0.122   6.459  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.337  -0.240   5.009  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.869   0.954   4.218  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.866   0.779   2.658  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.865  -0.329   2.293  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.405   1.996   2.115  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.449   0.498   2.047  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.401   1.617   2.314  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.600   1.616   1.146  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.313   0.318   0.371  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.113  -0.810   1.095  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.695   0.377  -1.133  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.204   0.365  -1.396  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.471   0.586  -2.881  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.034  -0.629  -3.717  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.199  -0.405  -5.263  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.255   0.640  -5.881  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.642   0.041  -5.583  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.085  -1.668  -5.976  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.862  -2.208  -6.169  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.282  -2.230  -7.243  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.438  -3.025  -5.028  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.377  -2.556  -3.775  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.641  -1.164  -3.319  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.555  -0.242  -3.316  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.024  -0.705  -1.975  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.908  -1.696  -1.204  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.687  -1.165   0.013  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.252   0.220   0.511  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.024   1.286  -0.322  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.131   2.152   4.559  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.956   2.482   5.864  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.623   3.612   6.199  0.00  0.00           O+0
HETATM   36  H   UNK     0       2.232   0.947   8.971  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.129   2.259   8.539  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.888   2.525   8.523  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.371  -0.683   7.184  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.989  -1.108   4.871  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.324  -0.522   4.707  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.906   1.162   4.521  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.477  -1.325   2.526  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.808  -0.197   2.836  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.142  -0.293   1.236  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.971   2.736   2.583  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.102  -0.404   2.562  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.849   2.612   2.384  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.120   1.423   3.259  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.434   2.501   0.521  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.632   1.684   1.509  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.182  -0.567   1.130  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.815  -0.954   2.136  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.031  -1.780   0.602  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.345   1.351  -1.503  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.658  -0.585  -1.091  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.689   1.163  -0.824  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.547   0.754  -3.005  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.968   1.500  -3.213  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.730  -1.440  -3.447  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.458   0.752  -6.953  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.367   1.622  -5.413  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.205   0.343  -5.814  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.824   0.022  -6.664  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.370  -0.649  -5.140  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.855   1.053  -5.227  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.154  -4.041  -5.269  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.091  -3.280  -3.016  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.429   0.803  -3.583  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.513  -0.624  -3.660  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.274  -2.526  -0.872  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.642  -2.156  -1.879  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.753  -1.161  -0.245  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.596  -1.906   0.819  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.106   1.177  -0.200  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.765   2.310  -0.040  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.853   1.194  -1.396  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2   34    3    1                                                  
CONECT    3    4    2   39                                                  
CONECT    4    3    5   40   41                                             
CONECT    5   33   42    6    4                                             
CONECT    6    7    9    8    5                                             
CONECT    7    6   43   44   45                                             
CONECT    8    6   46                                                       
CONECT    9   10   31    6   47                                             
CONECT   10   11    9   48   49                                             
CONECT   11   12   10   50   51                                             
CONECT   12   31   11   14   13                                             
CONECT   13   12   52   53   54                                             
CONECT   14   12   28   15   55                                             
CONECT   15   16   14   56   57                                             
CONECT   16   15   17   58   59                                             
CONECT   17   26   18   16   60                                             
CONECT   18   17   21   19   20                                             
CONECT   19   18   61   62   63                                             
CONECT   20   18   64   65   66                                             
CONECT   21   18   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   25   22   67                                                  
CONECT   25   26   24   68                                                  
CONECT   26   28   27   17   25                                             
CONECT   27   28   26   69   70                                             
CONECT   28   26   27   29   14                                             
CONECT   29   28   30   71   72                                             
CONECT   30   29   31   73   74                                             
CONECT   31   12    9   30   32                                             
CONECT   32   31   75   76   77                                             
CONECT   33    5   34                                                       
CONECT   34   35   33    2                                                  
CONECT   35   34                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   16                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  164    0
END

RDKit          3D

77 82  0  0  0  0  0  0  0  0999 V2000
    2.0958    1.8023    8.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    1.3953    6.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900    0.1216    6.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -0.2401    5.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    0.9540    4.2181 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660    0.7791    2.6581 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8649   -0.3290    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4047    1.9957    2.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    0.4979    2.0468 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4005    1.6169    2.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001    1.6158    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127    0.3181    0.3705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1131   -0.8103    1.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947    0.3766   -1.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2035    0.3645   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    0.5862   -2.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -0.6294   -3.7168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1986   -0.4054   -5.2629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2548    0.6396   -5.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6418    0.0406   -5.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -1.6682   -5.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -2.2076   -6.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2818   -2.2298   -7.2429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -3.0245   -5.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -2.5556   -3.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414   -1.1644   -3.3190 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5551   -0.2418   -3.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.7054   -1.9747 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9083   -1.6955   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6872   -1.1651    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2524    0.2202    0.5115 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0240    1.2855   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    2.1523    4.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    2.4825    5.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8082   -0.1966    2.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1817   -0.5667    1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -0.9540    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.7799    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2047    0.3431   -5.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8236    0.0218   -6.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700   -0.6486   -5.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548    1.0533   -5.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4291    0.8025   -3.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5131   -0.6235   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2744   -2.5261   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418   -2.1561   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -1.1612   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.9056    0.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1060    1.1767   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    2.3101   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8525    1.1939   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 15  1  0
 31 12  1  0
  4  3  1  0
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  5 33  1  0
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  9  6  1  0
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 32 76  1  0
 32 77  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₂O₅

Average Mass

482.6610 Da

Monoisotopic Mass

482.30322 Da

IUPAC Name

(1S,3S,9R,12S,13S,16S,17R)-16-[(1R)-1-hydroxy-1-[(2S)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0^{1,3}.0^{3,9}.0^{13,17}]nonadec-4-en-6-one

Traditional Name

(1S,3S,9R,12S,13S,16S,17R)-16-[(1R)-1-hydroxy-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-8,8,13,17-tetramethyl-7-oxapentacyclo[10.7.0.0^{1,3}.0^{3,9}.0^{13,17}]nonadec-4-en-6-one

CAS Registry Number

Not Available

SMILES

[H]O[C@](C([H])([H])[H])([C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]4([H])[C@@]5(C([H])=C([H])C(=O)OC4(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]35C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1([H])OC(=O)C(=C([H])C1([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H42O5/c1-18-7-10-22(34-24(18)32)28(6,33)20-11-13-26(4)21-9-8-19-25(2,3)35-23(31)12-14-29(19)17-30(21,29)16-15-27(20,26)5/h7,12,14,19-22,33H,8-11,13,15-17H2,1-6H3/t19-,20-,21-,22-,26-,27+,28+,29+,30-/m0/s1

InChI Key

FSLAFDXATUXTAG-WCWJILLASA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Kadsura philippinensis	JEOL database	Shen, Y.-C., et al, Org. Lett. 7, 3307 (2005)

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	5.55	ALOGPS
logP	5.27	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.78	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.74 m³·mol⁻¹	ChemAxon
Polarizability	55.08 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	No	ChemAxon

External Links

Not Available

References

General References

Shen, Y.-C., et al. (2005). Shen, Y.-C., et al, Org. Lett. 7, 3307 (2005). Org. Lett..

Showing NP-Card for kadsuphilactone B (NP0038917)

MOL for NP0038917 (kadsuphilactone B)

3D MOL for NP0038917 (kadsuphilactone B)

3D SDF for NP0038917 (kadsuphilactone B)

3D-SDF for NP0038917 (kadsuphilactone B)

PDB for NP0038917 (kadsuphilactone B)

3D PDB for NP0038917 (kadsuphilactone B)

SMILES for NP0038917 (kadsuphilactone B)

INCHI for NP0038917 (kadsuphilactone B)

Structure for NP0038917 (kadsuphilactone B)

3D Structure for NP0038917 (kadsuphilactone B)