NP-MRD: Showing NP-Card for (7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde (NP0147366)

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Record Information

Version

2.0

Created at

2022-09-02 02:57:36 UTC

Updated at

2022-09-02 02:57:36 UTC

NP-MRD ID

NP0147366

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde

Description

(7R,8S,9S)-7-hydroxy-9-[(R)-hydroxy[(2S,4S,5R,7R,8S,12R)-7-hydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]Dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on (7R,8S,9S)-7-hydroxy-9-[(R)-hydroxy[(2S,4S,5R,7R,8S,12R)-7-hydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]Dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204572D          

 46 49  0  0  1  0            999 V2000
    4.8949    6.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    5.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    5.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    5.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524    4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324    4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    3.5441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1299    3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    3.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7976    2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    1.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7008    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    2.0890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7231    2.9084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0708    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    3.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    3.6525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2779    4.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    0.9882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4586    0.2144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6454    0.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -0.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5698   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -1.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362   -0.4278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0696    0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -0.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7664    0.6832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9419    1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    2.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  1  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  4  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  0  0  0  0
 44 45  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END

     RDKit          3D

106109  0  0  0  0  0  0  0  0999 V2000
    4.5798    3.1045    2.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517    1.8366    3.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    1.8767    4.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    0.7230    2.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    0.5986    1.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7057   -0.4445    0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -0.2333   -0.0569 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6680    1.0246   -0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -1.4574   -0.7760 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6155   -1.6008   -0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441   -1.4898   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144   -1.1823   -3.1504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1353   -0.0468   -3.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348   -1.4586   -4.1999 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5893   -2.2044   -4.0337 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4421   -3.6426   -3.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649   -1.4458   -3.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8736   -1.9699   -1.9001 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2500   -2.0309   -1.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -1.7932   -1.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4819   -0.4809   -1.0238 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4546    0.4055   -0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -0.6028   -0.1499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3874   -1.9219   -0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8275   -2.4268   -1.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -3.5221   -1.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6458   -2.6595    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2697   -2.3024    2.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -1.3166    2.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771   -0.0194    2.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181    0.7488    3.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    0.8307    2.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1713    1.5082    1.0735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0413    2.1928    0.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    0.5026   -0.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1078    1.1916   -1.2160 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0757    1.9316   -2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3523    1.9838   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    1.4567   -1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0340    0.8539    0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903    1.4085    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3721    0.8109    2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6781    2.6585    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124   -2.1039    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9773   -1.9882    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -2.1837    1.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2003    3.1955    1.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    3.9933    3.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812    3.2151    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    1.6238    5.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    2.8794    4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    1.0963    3.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114   -0.1638    3.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394    0.2290    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458    1.5649    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -1.4170    1.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618   -0.5528    0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    0.0175    0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    1.8345   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3721    0.8605   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    1.4802   -1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947   -2.2588    0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   -1.1515   -3.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    0.6329   -4.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6853    0.5535   -3.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8553   -1.7175   -5.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0684   -2.3202   -5.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4227   -4.1494   -3.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -4.1209   -4.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -3.8153   -2.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771   -1.5353   -3.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -0.3950   -3.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311   -3.0859   -1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119   -2.6697   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361   -2.5626   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663   -0.1641   -2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    0.1063    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6677   -1.9081   -2.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1784   -3.5997    0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -2.0366    2.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3702   -3.2408    2.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1557   -1.7474    3.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7891    1.3508    4.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9653    0.0733    3.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    1.7211    3.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    0.3792    2.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1474    3.1459    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1317    2.8866   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0394    0.8072   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4063    2.3499   -1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6379   -0.0567    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9673   -0.2101    2.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4922    0.8247    2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0184    1.4618    3.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2569    2.5008   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3210    3.0345    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9180    3.4742    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  2  3
  2  1  1  0
  2  3  1  0
  7  9  1  0
  9 18  1  0
 18 19  1  0
 18 17  1  0
 17 15  1  0
 15 16  1  0
 15 14  1  0
 14 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  2  0
 10 45  1  0
 45 46  2  0
 45 44  1  0
 44 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  3
 41 42  1  0
 41 43  1  0
 35 33  1  0
 33 34  1  0
 33 32  1  0
 32 30  1  0
 30 31  1  0
 30 29  2  0
 29 28  1  0
 28 27  1  0
 27 24  2  0
 24 25  1  0
 25 26  2  0
 10  9  1  0
 24 23  1  0
 12 14  1  0
 20 11  1  0
  8 59  1  0
  8 60  1  0
  8 61  1  0
  7 58  1  1
  6 56  1  0
  6 57  1  0
  5 54  1  0
  5 55  1  0
  4 53  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  9 62  1  1
 18 73  1  6
 19 74  1  0
 17 71  1  0
 17 72  1  0
 15 67  1  6
 16 68  1  0
 16 69  1  0
 16 70  1  0
 14 66  1  6
 13 64  1  0
 13 65  1  0
 12 63  1  6
 20 75  1  6
 21 76  1  6
 22 77  1  0
 23 78  1  1
 35 91  1  1
 36 92  1  6
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 42101  1  0
 42102  1  0
 42103  1  0
 43104  1  0
 43105  1  0
 43106  1  0
 33 89  1  1
 34 90  1  0
 32 87  1  0
 32 88  1  0
 31 84  1  0
 31 85  1  0
 31 86  1  0
 29 83  1  0
 28 81  1  0
 28 82  1  0
 27 80  1  0
 25 79  1  0
M  END


  Mrv1652309022204572D          

 46 49  0  0  1  0            999 V2000
    4.8949    6.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    5.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925    5.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    5.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524    4.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324    4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4211    3.5441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1299    3.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    3.1414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7976    2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    1.5779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7008    1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    2.0890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7231    2.9084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0708    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    3.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    3.6525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2779    4.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    0.9882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4586    0.2144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6454    0.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -0.4202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5698   -1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -0.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -1.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7090   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3384   -2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1634   -2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7980   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5104   -2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452   -1.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5362   -0.4278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0696    0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624   -0.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7664    0.6832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9419    1.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4829    1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    0.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118    1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9159    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324    2.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2034    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5387    1.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    2.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  1  0  0  0
 11 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  1  0  0  0
 23 21  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  4  0  0  0
 29 28  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  0  0  0  0
 44 45  1  0  0  0  0
 10 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0147366

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC=C(C)C)[C@@H]1[C@H](O)C[C@@H](C)[C@@H]2C[C@@H]2C2=C1C(=O)O[C@H]2[C@H](O)[C@H]1[C@H]([C@H](C)CCC=C(C)C)[C@H](O)CC(C)=CCC=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O6/c1-22(2)12-9-15-25(6)33-31(42)18-24(5)14-11-17-28(21-41)35(33)38(44)39-36-30-20-29(30)27(8)19-32(43)34(37(36)40(45)46-39)26(7)16-10-13-23(3)4/h12-14,17,21,25-27,29-35,38-39,42-44H,9-11,15-16,18-20H2,1-8H3/t25-,26-,27-,29+,30+,31-,32-,33-,34-,35-,38-,39-/m1/s1

> <INCHI_KEY>
IEWUYJSHCSXBOC-KPKLSPSGSA-N

> <FORMULA>
C40H60O6

> <MOLECULAR_WEIGHT>
636.914

> <EXACT_MASS>
636.438989652

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
73.95945516449211

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8S,9S)-7-hydroxy-9-[(R)-hydroxy[(2S,4S,5R,7R,8S,12R)-7-hydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0^{2,4}]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
6.855328467666669

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.425075815200007

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.928789636587792

> <JCHEM_PKA_STRONGEST_BASIC>
-2.864312379310329

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
188.68720000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8S,9S)-7-hydroxy-9-[(R)-hydroxy[(2S,4S,5R,7R,8S,12R)-7-hydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0^{2,4}]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       9.137  12.739   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.116  11.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.439  10.411   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.772  10.447   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.751   8.907   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.407   8.156   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.386   6.616   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.709   5.828   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.042   5.864   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.222   4.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.268   3.126   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.739   2.945   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.308   2.376   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.530   3.900   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.350   5.429   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.132   5.848   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.304   6.638   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.833   6.818   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.252   8.300   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.123   1.845   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.589   0.400   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.071   0.140   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.573  -0.784   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.797  -2.114   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.282  -1.839   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.286  -3.014   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.057  -3.632   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.232  -4.628   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.772  -4.635   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.956  -3.651   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.286  -4.428   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.231  -2.136   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.468  -0.799   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.463   0.376   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.023  -0.265   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.031   1.275   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.358   2.780   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.368   2.039   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.698   1.262   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.035   2.026   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.043   3.566   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.380   4.329   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.713   4.342   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       6.606   2.262   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.667   3.801   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.948   4.656   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11   45                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   14                                                       
CONECT   14   13   12   15                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17    9   19                                                  
CONECT   19   18                                                            
CONECT   20   11   21   44                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   35                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   23   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   20   45                                                       
CONECT   45   44   10   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₀O₆

Average Mass

636.9140 Da

Monoisotopic Mass

636.43899 Da

IUPAC Name

(7R,8S,9S)-7-hydroxy-9-[(R)-hydroxy[(2S,4S,5R,7R,8S,12R)-7-hydroxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0^{2,4}]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC=C(C)C)[C@@H]1[C@H](O)C[C@@H](C)[C@@H]2C[C@@H]2C2=C1C(=O)O[C@H]2[C@H](O)[C@H]1[C@H]([C@H](C)CCC=C(C)C)[C@H](O)CC(C)=CCC=C1C=O

InChI Identifier

InChI=1S/C40H60O6/c1-22(2)12-9-15-25(6)33-31(42)18-24(5)14-11-17-28(21-41)35(33)38(44)39-36-30-20-29(30)27(8)19-32(43)34(37(36)40(45)46-39)26(7)16-10-13-23(3)4/h12-14,17,21,25-27,29-35,38-39,42-44H,9-11,15-16,18-20H2,1-8H3/t25-,26-,27-,29+,30+,31-,32-,33-,34-,35-,38-,39-/m1/s1

InChI Key

IEWUYJSHCSXBOC-KPKLSPSGSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
2-furanone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Dihydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.78	ALOGPS
logP	6.86	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	188.69 m³·mol⁻¹	ChemAxon
Polarizability	73.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163186426

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde (NP0147366)

MOL for NP0147366 ((7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde)

3D MOL for NP0147366 ((7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde)

3D SDF for NP0147366 ((7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde)

3D-SDF for NP0147366 ((7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde)

PDB for NP0147366 ((7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde)

3D PDB for NP0147366 ((7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde)

SMILES for NP0147366 ((7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde)

INCHI for NP0147366 ((7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde)

Structure for NP0147366 ((7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde)

3D Structure for NP0147366 ((7r,8s,9s)-7-hydroxy-9-[(r)-hydroxy[(2s,4s,5r,7r,8s,12r)-7-hydroxy-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]-10-oxo-11-oxatricyclo[7.3.0.0²,⁴]dodec-1(9)-en-12-yl]methyl]-5-methyl-8-[(2r)-6-methylhept-5-en-2-yl]cyclonona-1,4-diene-1-carbaldehyde)