NP-MRD: Showing NP-Card for methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate (NP0255452)

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Record Information

Version

1.0

Created at

2022-09-07 19:57:42 UTC

Updated at

2022-09-07 19:57:42 UTC

NP-MRD ID

NP0255452

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate

Description

Cheilocline B belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. It was first documented in 2002 (PMID: 26389337). Based on a literature review a significant number of articles have been published on Cheilocline B (PMID: 36100310) (PMID: 36100309) (PMID: 36100308) (PMID: 36100300).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072221572D          

 49 56  0  0  1  0            999 V2000
   -2.2988   -0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -1.0632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2117   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.2820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1688   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    0.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    1.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -0.3048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8441   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -0.6264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2716   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154   -0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899   -1.7292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5911   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185   -1.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775   -2.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -0.1669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9031    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.1547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6819   -1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  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  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  1  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 26 47  1  0  0  0  0
 31 47  1  0  0  0  0
 47 48  1  6  0  0  0
 18 49  1  0  0  0  0
  9 49  1  0  0  0  0
M  END

     RDKit          3D

111118  0  0  0  0  0  0  0  0999 V2000
   -8.9345   -2.3412    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4404   -1.4967    1.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1575   -1.3785    2.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2223   -0.6612    0.8888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6417    0.7542    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2053    1.7234   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7678    1.8555   -0.3297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9320    2.2805    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8009    0.7326   -2.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1826   -0.5539   -2.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637   -1.3118   -1.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307   -2.6526   -2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2527   -0.5958   -0.7011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6521   -1.1025   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -0.9464    0.3635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208   -0.3806    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8273    0.6255   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5776    1.1745   -0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    0.7197    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9033   -0.2645    1.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1920   -0.8261    1.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -1.9077    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -0.6911    2.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2269   -0.0990    2.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    1.0066    1.5319 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7412    1.3489    0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4313    2.8299    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.9071   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7526    1.1145   -1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1214    1.0389    1.2742 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.2937    1.1207    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6237   -0.7832    2.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450    0.7201    3.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891    2.9928    2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    2.5829    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283    3.0822    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
 40 39  1  0
 39 37  1  0
 37 38  2  0
 35 37  1  6
 35 36  1  0
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 12 13  1  0
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  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
 14 16  1  1
 18 19  1  0
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 20 27  1  0
 27 28  1  6
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 29 30  1  0
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 34 35  1  0
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 27 26  1  0
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 16 17  1  0
 14  9  1  0
  7  9  1  0
 40 95  1  0
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 36 92  1  0
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 36 94  1  0
 41 98  1  0
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 42100  1  0
 42101  1  0
 44102  1  0
 44103  1  0
 44104  1  0
 45105  1  0
 45106  1  0
 46107  1  0
 46108  1  0
 48109  1  0
 48110  1  0
 48111  1  0
 26 78  1  1
 25 77  1  0
 24 76  1  0
 23 73  1  0
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 23 75  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 13 67  1  0
 13 68  1  0
 13 69  1  0
 15 70  1  0
 15 71  1  0
  4 55  1  1
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  6
  8 61  1  0
  8 62  1  0
  8 63  1  0
  3 52  1  0
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  3 54  1  0
  1 50  1  0
  1 51  1  0
 19 72  1  0
 28 79  1  0
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 28 81  1  0
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 29 83  1  0
 30 84  1  0
 30 85  1  0
 32 86  1  0
 32 87  1  0
 32 88  1  0
 33 89  1  6
 34 90  1  0
 34 91  1  0
M  END


  Mrv1652309072221572D          

 49 56  0  0  1  0            999 V2000
   -2.2988   -0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5659    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5275    0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9713   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -1.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8727   -1.0632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2117   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.2820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1688   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    0.3384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2257   -0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787   -0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    1.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8572    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664    1.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9318    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -0.3048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8441   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532   -1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4624   -1.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063   -0.6264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2716   -1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8154   -0.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8899   -1.7292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5911   -2.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5953   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3185   -1.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5775   -2.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338   -1.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685   -0.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3593   -0.1669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9031    0.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    0.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    0.1547    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4756    0.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -1.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  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  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 12  1  1  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 26 47  1  0  0  0  0
 31 47  1  0  0  0  0
 47 48  1  6  0  0  0
 18 49  1  0  0  0  0
  9 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0255452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4C=CC5=C(C)C6=C(O[C@@]78CC=C(C)[C@@]7(CC(CCC8C)C(C)=C)O6)C=C5[C@]4(C)CC[C@@]3(C)C2C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H62O4/c1-27(2)31-13-12-28(3)44-17-16-29(4)45(44,25-31)49-37-30(5)32-14-15-35-41(8,33(32)24-34(37)48-44)21-23-43(10)36-26-40(7,38(46)47-11)19-18-39(36,6)20-22-42(35,43)9/h14-16,24,28,31,35-36H,1,12-13,17-23,25-26H2,2-11H3/t28?,31?,35?,36?,39-,40-,41+,42-,43+,44-,45-/m1/s1

> <INCHI_KEY>
YCBLLXLXUDSMOB-YBEIIDNDSA-N

> <FORMULA>
C45H62O4

> <MOLECULAR_WEIGHT>
666.987

> <EXACT_MASS>
666.464810476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
80.21449514064052

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,6R,9S,12R,15S,18R,26R)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0^{1,26}.0^{3,24}.0^{5,22}.0^{6,19}.0^{9,18}.0^{10,15}]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate

> <JCHEM_LOGP>
10.926244599999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.66070566192358

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
199.35430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,6R,9S,12R,15S,18R,26R)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0^{1,26}.0^{3,24}.0^{5,22}.0^{6,19}.0^{9,18}.0^{10,15}]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.291  -0.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.923   0.019   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.851   1.558   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.627  -0.812   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.813  -2.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.734  -3.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.798  -3.281   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.605  -4.592   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.629  -1.985   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.395  -2.906   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.863  -2.018   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.406  -0.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.328   0.687   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.134  -0.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.315  -0.004   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.149   0.632   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.659   0.331   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.155  -1.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.665  -1.427   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.680  -0.269   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.185   1.189   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.675   1.489   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.179   2.948   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.200   2.347   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.711   2.047   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.206   0.589   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.191  -0.569   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.176  -1.727   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.686  -2.027   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.196  -2.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.212  -1.169   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.707  -2.628   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.722  -1.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.217  -2.928   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.728  -3.228   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.170  -4.663   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.045  -4.027   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      17.395  -3.286   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.011  -5.566   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.328  -6.365   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.743  -2.070   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.248  -0.612   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.737  -0.312   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.753   0.846   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.242   1.147   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.732   1.447   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.716   0.289   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.221   1.747   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.139  -2.285   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   15                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14   49                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    9   15   16                                             
CONECT   15   14    4                                                       
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   17   23                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   47                                                  
CONECT   27   26   20   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   47                                             
CONECT   32   31                                                            
CONECT   33   31   34   43                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37   41                                             
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   35   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   33   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   26   31   48                                             
CONECT   48   47                                                            
CONECT   49   18    9                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₂O₄

Average Mass

666.9870 Da

Monoisotopic Mass

666.46481 Da

IUPAC Name

methyl (1R,6R,9S,12R,15S,18R,26R)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0^{1,26}.0^{3,24}.0^{5,22}.0^{6,19}.0^{9,18}.0^{10,15}]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4C=CC5=C(C)C6=C(O[C@@]78CC=C(C)[C@@]7(CC(CCC8C)C(C)=C)O6)C=C5[C@]4(C)CC[C@@]3(C)C2C1

InChI Identifier

InChI=1S/C45H62O4/c1-27(2)31-13-12-28(3)44-17-16-29(4)45(44,25-31)49-37-30(5)32-14-15-35-41(8,33(32)24-34(37)48-44)21-23-43(10)36-26-40(7,38(46)47-11)19-18-39(36,6)20-22-42(35,43)9/h14-16,24,28,31,35-36H,1,12-13,17-23,25-26H2,2-11H3/t28?,31?,35?,36?,39-,40-,41+,42-,43+,44-,45-/m1/s1

InChI Key

YCBLLXLXUDSMOB-YBEIIDNDSA-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 sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Phenanthrene
Naphthalene
Alkyl aryl ether
Para-dioxin
Benzenoid
Methyl ester
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	10.93	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	199.35 m³·mol⁻¹	ChemAxon
Polarizability	80.21 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9448869

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11273862

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Adult Non-Hodgkin Lymphoma Treatment (PDQ(R)): Patient Version. 2002. [PubMed:26389337 ]
Qu X, An G, Sui W, Wang T, Zhang X, Yang J, Zhang Y, Zhang L, Zhu D, Huang J, Zhu S, Yao X, Li J, Zheng C, Zhu K, Wei Y, Lv X, Lan L, Yao Y, Zhou D, Lu P, Qiu L, Li J: Phase 1 study of C-CAR088, a novel humanized anti-BCMA CAR T-cell therapy in relapsed/refractory multiple myeloma. J Immunother Cancer. 2022 Sep;10(9). pii: jitc-2022-005145. doi: 10.1136/jitc-2022-005145. [PubMed:36100310 ]
Vavolizza RD, Petroni GR, Mauldin IS, Chianese-Bullock KA, Olson WC, Smith KT, Dengel LT, Haden K, Grosh WW, Kaur V, Varhegyi N, Gaughan EM, Slingluff CL Jr: Phase I/II clinical trial of a helper peptide vaccine plus PD-1 blockade in PD-1 antibody-naive and PD-1 antibody-experienced patients with melanoma (MEL64). J Immunother Cancer. 2022 Sep;10(9). pii: jitc-2022-005424. doi: 10.1136/jitc-2022-005424. [PubMed:36100309 ]
Guelen L, Fischmann TO, Wong J, Mauze S, Guadagnoli M, Babala N, Wagenaars J, Juan V, Rosen D, Prosise W, Habraken M, Lodewijks I, Gu D, Stammen-Vogelzangs J, Yu Y, Baker J, Lutje Hulsik D, Driessen-Engels L, Malashock D, Kreijtz J, Bertens A, de Vries E, Bovens A, Bramer A, Zhang Y, Wnek R, Troth S, Chartash E, Dobrenkov K, Sadekova S, van Elsas A, Cheung JK, Fayadat-Dilman L, Borst J, Beebe AM, Van Eenennaam H: Preclinical characterization and clinical translation of pharmacodynamic markers for MK-5890: a human CD27 activating antibody for cancer immunotherapy. J Immunother Cancer. 2022 Sep;10(9). pii: jitc-2022-005049. doi: 10.1136/jitc-2022-005049. [PubMed:36100308 ]
Tammes P, Payne RA, Salisbury C: Association between continuity of primary care and both prescribing and adherence of common cardiovascular medications: a cohort study among patients in England. BMJ Open. 2022 Sep 13;12(9):e063282. doi: 10.1136/bmjopen-2022-063282. [PubMed:36100300 ]
LOTUS database [Link]

Showing NP-Card for methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate (NP0255452)

MOL for NP0255452 (methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate)

3D MOL for NP0255452 (methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate)

3D SDF for NP0255452 (methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate)

3D-SDF for NP0255452 (methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate)

PDB for NP0255452 (methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate)

3D PDB for NP0255452 (methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate)

SMILES for NP0255452 (methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate)

INCHI for NP0255452 (methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate)

Structure for NP0255452 (methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate)

3D Structure for NP0255452 (methyl (1r,6r,9s,12r,15s,18r,26r)-6,9,12,15,18,23,31,34-octamethyl-28-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0¹,²⁶.0³,²⁴.0⁵,²².0⁶,¹⁹.0⁹,¹⁸.0¹⁰,¹⁵]tetratriaconta-3(24),4,20,22,33-pentaene-12-carboxylate)