NP-MRD: Showing NP-Card for 15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol (NP0041575)

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Record Information

Version

2.0

Created at

2021-06-20 23:27:15 UTC

Updated at

2021-06-30 00:16:10 UTC

NP-MRD ID

NP0041575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol

Provided By

JEOL Database JEOL Logo

Description

15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol is found in Cimicifuga heracleifolia. 15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol was first documented in 2012 (Nian, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101273D          

 82 86  0  0  0  0            999 V2000
    1.8171    1.1083   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    1.3781   -1.7483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4471    1.7558   -2.9886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7369    2.4587   -2.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6072    2.9249   -3.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8313    3.8209   -4.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.8114   -4.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1822    2.4081   -5.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    0.6864   -3.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.2370   -5.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    3.6648   -1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    3.7458   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    4.8433   -0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    2.4407   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2122   -5.3315    2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0570   -4.7233   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -6.8826   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -6.3730    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0759   -4.7341    2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  1  0  0  0  0
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M  END

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    1.8171    1.1083   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    1.3781   -1.7483 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7369    2.4587   -2.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6072    2.9249   -3.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8313    3.8209   -4.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.8114   -4.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1822    2.4081   -5.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    0.6864   -3.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.2370   -5.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0570   -4.7233   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -6.8826   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -6.3730    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877   -5.2891    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -4.7341    2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -5.4853   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -6.7427    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -5.4546    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -3.2319    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -3.3421    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -2.7202   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -1.0810    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    0.4902    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    1.3142    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    2.1957    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.8849    3.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  1
 17 18  1  0
 14  2  1  0
 15 33  1  0
  2  3  1  0
 30 31  1  0
  3  4  1  0
 31 32  2  0
 21 20  1  1
 19 20  1  1
 19 32  1  0
 12 13  2  0
  4  5  1  0
 21 29  1  0
  5  7  1  0
 33 35  1  1
  7  8  1  0
 12 14  1  0
  7  9  1  0
 14 15  1  0
 12 11  1  0
 21 19  1  0
 33 34  1  0
 21 22  1  0
 35 36  2  0
 29 30  1  0
  5  6  1  0
 22 23  1  0
  4 43  1  1
 19 18  1  0
 15 16  1  1
 29 26  1  0
  2  1  1  0
 23 24  1  0
 24 25  1  0
 32 33  1  0
 26 28  1  0
 26 24  1  0
  7 10  1  6
 15 17  1  0
 35 82  1  0
  4 11  1  0
 25 68  1  0
 29 75  1  1
 30 76  1  0
 30 77  1  0
 31 78  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 18 60  1  0
 14 53  1  1
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  6
 27 69  1  0
 27 70  1  0
 27 71  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
 20 61  1  0
 20 62  1  0
  5 44  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
  6 45  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 10 52  1  0
M  END


  Mrv1652306212101273D          

 82 86  0  0  0  0            999 V2000
    1.8171    1.1083   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    1.3781   -1.7483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4471    1.7558   -2.9886 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7369    2.4587   -2.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6072    2.9249   -3.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8313    3.8209   -4.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.8114   -4.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1822    2.4081   -5.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    0.6864   -3.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.2370   -5.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    3.6648   -1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    3.7458   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    4.8433   -0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    2.4407   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2202    2.0348    0.8501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1630    3.3363    1.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7246    1.6114    0.8316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0278    0.1873    0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1471   -0.8438    1.0434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7769   -1.6194    2.1745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4421   -2.3633    0.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4959   -2.7060   -0.1335 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8160   -4.1825   -0.2295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5492   -5.0109   -0.3938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9506   -6.3731   -0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -4.8173    0.7954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2122   -5.3315    2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907   -5.6705    0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -3.3062    0.9761 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8713   -2.7375    0.0490 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2281   -1.3422    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -0.4985    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546    0.9008    1.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1660    1.2451    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    0.7688    3.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.4959    3.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005    2.0283   -2.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    0.3929   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.6793   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.4243   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    0.8435   -3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    2.4158   -3.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    1.8400   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    3.5207   -3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    4.5277   -4.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    1.6361   -6.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    3.1678   -6.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382    2.8637   -5.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    0.1279   -3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -0.0481   -4.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482    1.0704   -3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    2.0021   -5.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    2.7409   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    3.8005    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    3.1507    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    4.0795    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162    2.3208    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.7039    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    0.0958   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -0.0049    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.4681    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -1.8149    3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -2.3618   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -2.1730    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -4.5111    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -4.3590   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -4.7233   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -6.8826   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -6.3730    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877   -5.2891    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -4.7341    2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -5.4853   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -6.7427    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -5.4546    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -3.2319    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -3.3421    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -2.7202   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -1.0810    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    0.4902    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    1.3142    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    2.1957    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.8849    3.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  1  0  0  0
 17 18  1  0  0  0  0
 14  2  1  0  0  0  0
 15 33  1  0  0  0  0
  2  3  1  0  0  0  0
 30 31  1  0  0  0  0
  3  4  1  0  0  0  0
 31 32  2  0  0  0  0
 21 20  1  1  0  0  0
 19 20  1  1  0  0  0
 19 32  1  0  0  0  0
 12 13  2  0  0  0  0
  4  5  1  0  0  0  0
 21 29  1  0  0  0  0
  5  7  1  0  0  0  0
 33 35  1  1  0  0  0
  7  8  1  0  0  0  0
 12 14  1  0  0  0  0
  7  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 11  1  0  0  0  0
 21 19  1  0  0  0  0
 33 34  1  0  0  0  0
 21 22  1  0  0  0  0
 35 36  2  0  0  0  0
 29 30  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  1  0  0  0  0
  4 43  1  1  0  0  0
 19 18  1  0  0  0  0
 15 16  1  1  0  0  0
 29 26  1  0  0  0  0
  2  1  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 32 33  1  0  0  0  0
 26 28  1  0  0  0  0
 26 24  1  0  0  0  0
  7 10  1  6  0  0  0
 15 17  1  0  0  0  0
 35 82  1  0  0  0  0
  4 11  1  0  0  0  0
 25 68  1  0  0  0  0
 29 75  1  1  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 14 53  1  1  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  6  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
  2 40  1  1  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
  5 44  1  1  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
  9 51  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
  6 45  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 10 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])([C@]1([H])OC(=O)[C@]([H])([C@]([H])(C([H])([H])[H])C1([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C(=C([H])C([H])([H])[C@@]4([H])[C@]2(C3([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-17-14-18(23(33)26(4,5)35)36-24(34)22(17)27(6)12-13-30-15-29(30)11-10-21(32)25(2,3)19(29)8-9-20(30)28(27,7)16-31/h9,16-19,21-23,32-33,35H,8,10-15H2,1-7H3/t17-,18-,19-,21+,22+,23-,27-,28+,29-,30+/m1/s1

> <INCHI_KEY>
RNTGDCXLEHDMFW-GZDSSCPGSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.692

> <EXACT_MASS>
502.329439201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.868066056543796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,6R,7R,11S,13S)-6-[(3R,4R,6R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-methyl-2-oxooxan-3-yl]-13-hydroxy-6,7,12,12-tetramethyltetracyclo[9.4.0.0^{1,3}.0^{3,8}]pentadec-8-ene-7-carbaldehyde

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.0237392713333353

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.097432623412868

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.034078956195952

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8068125603559794

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
137.3854

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,6R,7R,11S,13S)-6-[(3R,4R,6R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-methyl-2-oxooxan-3-yl]-13-hydroxy-6,7,12,12-tetramethyltetracyclo[9.4.0.0^{1,3}.0^{3,8}]pentadec-8-ene-7-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 86  0  0  0  0  0  0  0  0999 V2000
    1.8171    1.1083   -2.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807    1.3781   -1.7483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4471    1.7558   -2.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369    2.4587   -2.6036 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6072    2.9249   -3.7985 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8313    3.8209   -4.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1843    1.8114   -4.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1822    2.4081   -5.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    0.6864   -3.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.2370   -5.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    3.6648   -1.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866    3.7458   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1787    4.8433   -0.8359 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    2.4407   -0.6169 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2202    2.0348    0.8501 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2208   -3.3062    0.9761 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.6546    0.9008    1.5830 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1660    1.2451    1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2849    0.7688    3.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    0.4959    3.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4333    0.6793   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.4243   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6483    0.8435   -3.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    2.4158   -3.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    1.8400   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    3.5207   -3.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    4.5277   -4.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5560    1.6361   -6.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    3.1678   -6.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0382    2.8637   -5.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    0.1279   -3.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3057   -0.0481   -4.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482    1.0704   -3.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354    2.0021   -5.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    2.7409   -0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8279    3.8005    1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083    3.1507    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8927    4.0795    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3162    2.3208    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    1.7039    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9225    0.0958   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882   -0.0049    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -1.4681    2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -1.8149    3.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413   -2.3618   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4318   -2.1730    0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3864   -4.5111    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -4.3590   -1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570   -4.7233   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816   -6.8826   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400   -6.3730    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4877   -5.2891    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -4.7341    2.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -5.4853   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -6.7427    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -5.4546    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994   -3.2319    1.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -3.3421    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557   -2.7202   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -1.0810    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7550    0.4902    2.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    1.3142    0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600    2.1957    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    0.8849    3.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  1
 17 18  1  0
 14  2  1  0
 15 33  1  0
  2  3  1  0
 30 31  1  0
  3  4  1  0
 31 32  2  0
 21 20  1  1
 19 20  1  1
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  5  7  1  0
 33 35  1  1
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  7  9  1  0
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 21 22  1  0
 35 36  2  0
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 22 23  1  0
  4 43  1  1
 19 18  1  0
 15 16  1  1
 29 26  1  0
  2  1  1  0
 23 24  1  0
 24 25  1  0
 32 33  1  0
 26 28  1  0
 26 24  1  0
  7 10  1  6
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 27 70  1  0
 27 71  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
 20 61  1  0
 20 62  1  0
  5 44  1  1
  8 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
  9 51  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
  6 45  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
  1 37  1  0
  1 38  1  0
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 28 72  1  0
 28 73  1  0
 28 74  1  0
 10 52  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.817   1.108  -2.228  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.381   1.378  -1.748  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.447   1.756  -2.989  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.737   2.459  -2.604  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.607   2.925  -3.799  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.831   3.821  -4.622  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.184   1.811  -4.713  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.182   2.408  -5.717  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.860   0.686  -3.930  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.122   1.237  -5.484  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.409   3.665  -1.873  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.287   3.746  -1.128  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.179   4.843  -0.836  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.328   2.441  -0.617  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.220   2.035   0.850  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.163   3.336   1.723  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.725   1.611   0.832  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.028   0.187   0.363  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.147  -0.844   1.043  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.777  -1.619   2.175  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.442  -2.363   0.902  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.496  -2.706  -0.134  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.816  -4.183  -0.230  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.549  -5.011  -0.394  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.951  -6.373  -0.533  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.578  -4.817   0.795  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.212  -5.332   2.116  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.691  -5.670   0.569  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.221  -3.306   0.976  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.871  -2.737   0.049  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.228  -1.342   0.500  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.315  -0.499   1.032  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.655   0.901   1.583  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.166   1.245   1.584  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.285   0.769   3.083  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.072   0.496   3.987  0.00  0.00           O+0
HETATM   37  H   UNK     0       2.301   2.028  -2.574  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.820   0.393  -3.058  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.433   0.679  -1.436  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.003   0.424  -1.389  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.648   0.844  -3.559  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.148   2.416  -3.634  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.355   1.840  -1.953  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.438   3.521  -3.397  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.514   4.528  -4.026  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.556   1.636  -6.399  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.708   3.168  -6.348  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.038   2.864  -5.208  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.138   0.128  -3.325  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.306  -0.048  -4.611  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.648   1.070  -3.274  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.635   2.002  -5.856  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.372   2.741  -0.450  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.828   3.801   1.693  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.408   3.151   2.773  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.893   4.080   1.382  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.316   2.321   0.244  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.131   1.704   1.848  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.923   0.096  -0.719  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.088  -0.005   0.569  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.826  -1.468   2.408  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.188  -1.815   3.066  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.141  -2.362  -1.114  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.432  -2.173   0.069  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.386  -4.511   0.647  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.484  -4.359  -1.083  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.057  -4.723  -1.332  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.182  -6.883  -0.839  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.540  -6.373   2.027  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.488  -5.289   2.938  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.076  -4.734   2.423  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.130  -5.485  -0.417  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.473  -6.743   0.629  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.452  -5.455   1.328  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.199  -3.232   1.992  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.782  -3.342   0.115  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.556  -2.720  -1.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.279  -1.081   0.429  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.755   0.490   2.121  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.591   1.314   0.584  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.360   2.196   2.093  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.782   0.885   3.333  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2   14    3    1   40                                             
CONECT    3    2    4   41   42                                             
CONECT    4    3    5   43   11                                             
CONECT    5    4    7    6   44                                             
CONECT    6    5   45                                                       
CONECT    7    5    8    9   10                                             
CONECT    8    7   46   47   48                                             
CONECT    9    7   49   50   51                                             
CONECT   10    7   52                                                       
CONECT   11   12    4                                                       
CONECT   12   13   14   11                                                  
CONECT   13   12                                                            
CONECT   14    2   12   15   53                                             
CONECT   15   33   14   16   17                                             
CONECT   16   15   54   55   56                                             
CONECT   17   18   15   57   58                                             
CONECT   18   17   19   59   60                                             
CONECT   19   20   32   21   18                                             
CONECT   20   21   19   61   62                                             
CONECT   21   20   29   19   22                                             
CONECT   22   21   23   63   64                                             
CONECT   23   22   24   65   66                                             
CONECT   24   23   25   26   67                                             
CONECT   25   24   68                                                       
CONECT   26   27   29   28   24                                             
CONECT   27   26   69   70   71                                             
CONECT   28   26   72   73   74                                             
CONECT   29   21   30   26   75                                             
CONECT   30   31   29   76   77                                             
CONECT   31   30   32   78                                                  
CONECT   32   31   19   33                                                  
CONECT   33   15   35   34   32                                             
CONECT   34   33   79   80   81                                             
CONECT   35   33   36   82                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   10                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  172    0
END

RDKit          3D

82 86  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₆O₆

Average Mass

502.6920 Da

Monoisotopic Mass

502.32944 Da

IUPAC Name

(1R,3R,6R,7R,11S,13S)-6-[(3R,4R,6R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-methyl-2-oxooxan-3-yl]-13-hydroxy-6,7,12,12-tetramethyltetracyclo[9.4.0.0^{1,3}.0^{3,8}]pentadec-8-ene-7-carbaldehyde

Traditional Name

(1R,3R,6R,7R,11S,13S)-6-[(3R,4R,6R)-6-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-methyl-2-oxooxan-3-yl]-13-hydroxy-6,7,12,12-tetramethyltetracyclo[9.4.0.0^{1,3}.0^{3,8}]pentadec-8-ene-7-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])([C@]1([H])OC(=O)[C@]([H])([C@]([H])(C([H])([H])[H])C1([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23C(=C([H])C([H])([H])[C@@]4([H])[C@]2(C3([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C4(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])=O)C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H46O6/c1-17-14-18(23(33)26(4,5)35)36-24(34)22(17)27(6)12-13-30-15-29(30)11-10-21(32)25(2,3)19(29)8-9-20(30)28(27,7)16-31/h9,16-19,21-23,32-33,35H,8,10-15H2,1-7H3/t17-,18-,19-,21+,22+,23-,27-,28+,29-,30+/m1/s1

InChI Key

RNTGDCXLEHDMFW-GZDSSCPGSA-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
Actaea heracleifolia	JEOL database	Nian, Y., et al, Tetrahedron, 68, 6521 (2012)

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	3.98	ALOGPS
logP	3.02	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	13.03	ChemAxon
pKa (Strongest Basic)	-0.81	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	4	ChemAxon
Refractivity	137.39 m³·mol⁻¹	ChemAxon
Polarizability	55.87 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

Not Available

References

General References

Nian, Y., et al. (2012). Nian, Y., et al, Tetrahedron, 68, 6521 (2012). Tetrahedron.

Showing NP-Card for 15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol (NP0041575)

MOL for NP0041575 (15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol)

3D MOL for NP0041575 (15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol)

3D SDF for NP0041575 (15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol)

3D-SDF for NP0041575 (15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol)

PDB for NP0041575 (15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol)

3D PDB for NP0041575 (15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol)

SMILES for NP0041575 (15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol)

INCHI for NP0041575 (15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol)

Structure for NP0041575 (15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol)

3D Structure for NP0041575 (15,16-seco-7,8-didehydro-15-formyl-16-oxohydroshengmanol)