NP-MRD: Showing NP-Card for 4-terpenyl delta9-tetrahydrocannabinolate (NP0033593)

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Record Information

Version

2.0

Created at

2021-06-20 17:34:17 UTC

Updated at

2021-06-30 00:03:27 UTC

NP-MRD ID

NP0033593

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-terpenyl delta9-tetrahydrocannabinolate

Provided By

JEOL Database JEOL Logo

Description

4-terpenyl delta9-tetrahydrocannabinolate is found in Cannabis sativa. 4-terpenyl delta9-tetrahydrocannabinolate was first documented in 2008 (Ahmed, S. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119343D          

 82 85  0  0  0  0            999 V2000
   -0.4938    3.5705    6.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.9409    4.9630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7831    2.7393    3.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0959    2.0917    2.6023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0812    1.8603    1.4520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3851    1.3250    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    2.2027   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    1.7986   -1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    0.5309   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.3746   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -1.6677   -1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.0055    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.0393    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.7503    1.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -1.1805    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -2.2871    2.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6898   -3.6664    1.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3466   -4.8988    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5390   -0.3929    3.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3290   -0.5716   -2.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1938   -2.9117    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -2.1638    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.5199   -3.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -1.2040   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047   -1.8279   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -0.5493   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -1.9458   -4.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.2764   -5.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4335    0.2902   -5.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  2  0  0  0  0
 21 20  1  0  0  0  0
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  6  5  1  0  0  0  0
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  4  3  1  0  0  0  0
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  9  8  2  0  0  0  0
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  8  7  1  0  0  0  0
 22 23  1  0  0  0  0
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M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
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    0.1929    2.9409    4.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1345    2.2027   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8725   -0.3746   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5069   -0.5493   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -1.9458   -4.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.2764   -5.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.1212   -4.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.2902   -5.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    1.8461   -6.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    2.0329   -3.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    0.7377   -4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    2.3040   -5.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    1.3264   -6.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    3.4296   -6.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    4.3028   -4.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    4.1176   -4.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 21 20  1  0
 12 10  2  0
 10  9  1  0
 12  6  1  0
 20 16  1  0
 30 28  1  0
 31 32  1  0
 26 27  1  0
 27 28  2  0
 12 13  1  0
  6  5  1  0
  5  4  1  0
 15 13  1  0
 26 32  1  0
  4  3  1  0
 16 25  1  0
  3  2  1  0
 25 24  1  0
  2  1  1  0
 13 14  2  0
 16 15  1  6
 10 11  1  0
 26  9  1  0
 28 29  1  0
 32 33  1  0
 33 34  1  6
 33 36  1  0
 33 35  1  0
 36  8  1  0
 32 76  1  1
 30 31  1  0
 26 67  1  6
 22 21  2  0
 16 17  1  0
  9  8  2  0
 17 18  1  0
 22 24  1  0
 17 19  1  0
  8  7  1  0
 22 23  1  0
 21 59  1  0
 20 57  1  0
 20 58  1  0
 25 65  1  0
 25 66  1  0
 24 63  1  0
 24 64  1  0
 30 72  1  0
 30 73  1  0
 31 74  1  0
 31 75  1  0
 27 68  1  0
  7 48  1  0
  5 46  1  0
  5 47  1  0
  4 44  1  0
  4 45  1  0
  3 42  1  0
  3 43  1  0
  2 40  1  0
  2 41  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 11 49  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 34 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  0
 35 81  1  0
 35 82  1  0
 17 50  1  6
 18 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 19 56  1  0
 23 60  1  0
 23 61  1  0
 23 62  1  0
M  END


  Mrv1652306202119343D          

 82 85  0  0  0  0            999 V2000
   -0.4938    3.5705    6.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.9409    4.9630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7831    2.7393    3.8047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0959    2.0917    2.6023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0812    1.8603    1.4520 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3851    1.3250    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    2.2027   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    1.7986   -1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    0.5309   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.3746   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -1.6677   -1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.0055    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.0393    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.7503    1.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -1.1805    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -2.2871    2.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6898   -3.6664    1.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3466   -4.8988    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -3.7456   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -2.1411    3.4991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4488   -1.0237    4.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -0.3929    3.7584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1989    0.7280    4.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702   -0.7681    2.4441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6784   -2.1087    1.8866 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0246    0.1615   -3.2479 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3290   -0.5716   -2.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014   -0.5022   -3.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6711   -1.2488   -3.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086    0.3346   -5.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0619    0.9959   -5.3741 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3531    1.4258   -4.0811 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0988    2.3004   -4.2566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0654    1.6229   -4.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    3.6032   -5.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    2.7409   -2.9582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    3.7055    6.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090    2.9360    6.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085    4.5511    5.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6230    1.9772    5.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224    3.5827    4.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2087    3.7059    3.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145    2.1088    4.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261    2.7355    2.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    1.1402    2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    1.1889    1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798    2.8072    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5139    3.2231   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -2.0676   -0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128   -3.7760    1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782   -4.9433    3.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4247   -4.9297    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   -5.8159    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522   -3.7442   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -4.6715   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -2.9171   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -1.9733    3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -3.0562    4.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -0.7388    5.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.4607    4.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    0.9633    5.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    1.6355    3.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2592   -0.8275    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    0.0290    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -2.9117    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -2.1638    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.5199   -3.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -1.2040   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047   -1.8279   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -0.5493   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -1.9458   -4.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.2764   -5.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.1212   -4.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.2902   -5.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    1.8461   -6.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    2.0329   -3.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    0.7377   -4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    2.3040   -5.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    1.3264   -6.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    3.4296   -6.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    4.3028   -4.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    4.1176   -4.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 21 20  1  0  0  0  0
 12 10  2  0  0  0  0
 10  9  1  0  0  0  0
 12  6  1  0  0  0  0
 20 16  1  0  0  0  0
 30 28  1  0  0  0  0
 31 32  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 12 13  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  1  0  0  0  0
 15 13  1  0  0  0  0
 26 32  1  0  0  0  0
  4  3  1  0  0  0  0
 16 25  1  0  0  0  0
  3  2  1  0  0  0  0
 25 24  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  2  0  0  0  0
 16 15  1  6  0  0  0
 10 11  1  0  0  0  0
 26  9  1  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 36  1  0  0  0  0
 33 35  1  0  0  0  0
 36  8  1  0  0  0  0
 32 76  1  1  0  0  0
 30 31  1  0  0  0  0
 26 67  1  6  0  0  0
 22 21  2  0  0  0  0
 16 17  1  0  0  0  0
  9  8  2  0  0  0  0
 17 18  1  0  0  0  0
 22 24  1  0  0  0  0
 17 19  1  0  0  0  0
  8  7  1  0  0  0  0
 22 23  1  0  0  0  0
 21 59  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 27 68  1  0  0  0  0
  7 48  1  0  0  0  0
  5 46  1  0  0  0  0
  5 47  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  2 40  1  0  0  0  0
  2 41  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
 11 49  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 17 50  1  6  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033593

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)O[C@]2(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=C([H])C2=C1[C@]1([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(O2)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O4/c1-8-9-10-11-23-19-26-28(24-18-22(5)12-13-25(24)31(6,7)35-26)29(33)27(23)30(34)36-32(20(2)3)16-14-21(4)15-17-32/h14,18-20,24-25,33H,8-13,15-17H2,1-7H3/t24-,25-,32+/m1/s1

> <INCHI_KEY>
GPDTXUUTEQEBIO-VJQVOXFUSA-N

> <FORMULA>
C32H46O4

> <MOLECULAR_WEIGHT>
494.716

> <EXACT_MASS>
494.339609961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
59.61434433651699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylate

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
9.446416107666668

> <ALOGPS_LOGS>
-6.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.509781229809256

> <JCHEM_PKA_STRONGEST_BASIC>
-4.115336817940594

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
148.80540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-isopropyl-4-methylcyclohex-3-en-1-yl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
   -0.4938    3.5705    6.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.9409    4.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    2.7393    3.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    2.0917    2.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812    1.8603    1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    1.3250    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    2.2027   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919    1.7986   -1.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838    0.5309   -2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -0.3746   -1.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3295   -1.6677   -1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773    0.0055    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.0393    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6456   -1.7503    1.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5698   -1.1805    1.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -2.2871    2.0008 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6898   -3.6664    1.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3466   -4.8988    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914   -3.7456   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7466   -2.1411    3.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488   -1.0237    4.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4014   -0.5022   -3.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0619    0.9959   -5.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4247   -4.9297    1.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   -5.8159    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9522   -3.7442   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -4.6715   -0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -2.9171   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702   -1.9733    3.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -3.0562    4.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -0.7388    5.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2298    0.4607    4.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761    0.9633    5.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    1.6355    3.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2592   -0.8275    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1938   -2.9117    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9994   -2.1638    0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4009   -0.5199   -3.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3911   -1.2040   -2.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047   -1.8279   -2.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -0.5493   -3.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8982   -1.9458   -4.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.2764   -5.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646    1.1212   -4.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.2902   -5.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2477    1.8461   -6.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680    2.0329   -3.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    0.7377   -4.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9220    2.3040   -5.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184    1.3264   -6.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    3.4296   -6.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    4.3028   -4.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2821    4.1176   -4.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0
 21 20  1  0
 12 10  2  0
 10  9  1  0
 12  6  1  0
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 23 60  1  0
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 23 62  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.494   3.571   6.165  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.193   2.941   4.963  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.783   2.739   3.805  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.096   2.092   2.602  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.081   1.860   1.452  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.385   1.325   0.223  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.135   2.203  -0.840  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.592   1.799  -1.967  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.184   0.531  -2.037  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.873  -0.375  -1.005  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.329  -1.668  -1.116  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.077   0.006   0.100  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.231  -1.039   1.097  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.646  -1.750   1.563  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.570  -1.181   1.223  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.144  -2.287   2.001  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.690  -3.666   1.392  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.347  -4.899   2.030  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.891  -3.746  -0.131  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.747  -2.141   3.499  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.449  -1.024   4.226  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.539  -0.393   3.758  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.199   0.728   4.508  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.170  -0.768   2.444  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.678  -2.109   1.887  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.025   0.162  -3.248  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.329  -0.572  -2.984  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.401  -0.502  -3.797  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.671  -1.249  -3.503  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.409   0.335  -5.053  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.062   0.996  -5.374  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.353   1.426  -4.081  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.099   2.300  -4.257  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.065   1.623  -4.997  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.440   3.603  -5.003  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.651   2.741  -2.958  0.00  0.00           O+0
HETATM   37  H   UNK     0       0.221   3.705   6.982  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.309   2.936   6.527  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.909   4.551   5.910  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.623   1.977   5.260  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.022   3.583   4.644  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.209   3.706   3.509  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.615   2.109   4.136  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.726   2.736   2.264  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.355   1.140   2.909  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.885   1.189   1.761  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.580   2.807   1.207  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.514   3.223  -0.808  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.373  -2.068  -0.222  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.613  -3.776   1.563  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.178  -4.943   3.109  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.425  -4.930   1.846  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.921  -5.816   1.607  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.952  -3.744  -0.400  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.456  -4.672  -0.524  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.406  -2.917  -0.653  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.670  -1.973   3.600  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.973  -3.056   4.055  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.024  -0.739   5.187  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.230   0.461   4.761  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.676   0.963   5.441  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.215   1.636   3.896  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.259  -0.828   2.562  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.976   0.029   1.717  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.194  -2.912   2.427  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.999  -2.164   0.840  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.401  -0.520  -3.844  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.391  -1.204  -2.104  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.605  -1.828  -2.576  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.507  -0.549  -3.400  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.898  -1.946  -4.316  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.716  -0.276  -5.910  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.165   1.121  -4.932  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.434   0.290  -5.932  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.248   1.846  -6.038  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.068   2.033  -3.499  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.436   0.738  -4.471  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.922   2.304  -5.068  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.218   1.326  -6.012  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.686   3.430  -6.054  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.596   4.303  -4.967  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.282   4.118  -4.526  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    3    1   40   41                                             
CONECT    3    4    2   42   43                                             
CONECT    4    5    3   44   45                                             
CONECT    5    6    4   46   47                                             
CONECT    6    7   12    5                                                  
CONECT    7    6    8   48                                                  
CONECT    8   36    9    7                                                  
CONECT    9   10   26    8                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10   49                                                       
CONECT   12   10    6   13                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   20   25   15   17                                             
CONECT   17   16   18   19   50                                             
CONECT   18   17   51   52   53                                             
CONECT   19   17   54   55   56                                             
CONECT   20   21   16   57   58                                             
CONECT   21   20   22   59                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   60   61   62                                             
CONECT   24   25   22   63   64                                             
CONECT   25   16   24   65   66                                             
CONECT   26   27   32    9   67                                             
CONECT   27   26   28   68                                                  
CONECT   28   30   27   29                                                  
CONECT   29   28   69   70   71                                             
CONECT   30   28   31   72   73                                             
CONECT   31   32   30   74   75                                             
CONECT   32   31   26   33   76                                             
CONECT   33   32   34   36   35                                             
CONECT   34   33   77   78   79                                             
CONECT   35   33   80   81   82                                             
CONECT   36   33    8                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    2                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    5                                                            
CONECT   48    7                                                            
CONECT   49   11                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   27                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   29                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
   -0.4938    3.5705    6.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.9409    4.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831    2.7393    3.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959    2.0917    2.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₆O₄

Average Mass

494.7160 Da

Monoisotopic Mass

494.33961 Da

IUPAC Name

(1R)-4-methyl-1-(propan-2-yl)cyclohex-3-en-1-yl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylate

Traditional Name

(1R)-1-isopropyl-4-methylcyclohex-3-en-1-yl (6aR,10aR)-1-hydroxy-6,6,9-trimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromene-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)O[C@]2(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=C([H])C2=C1[C@]1([H])C([H])=C(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1([H])C(O2)(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C32H46O4/c1-8-9-10-11-23-19-26-28(24-18-22(5)12-13-25(24)31(6,7)35-26)29(33)27(23)30(34)36-32(20(2)3)16-14-21(4)15-17-32/h14,18-20,24-25,33H,8-13,15-17H2,1-7H3/t24-,25-,32+/m1/s1

InChI Key

GPDTXUUTEQEBIO-VJQVOXFUSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cannabis sativa	JEOL database	Ahmed, S. A., et al, J. Nat. Prod. 71, 536 (2008)

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	8.15	ALOGPS
logP	9.45	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	148.81 m³·mol⁻¹	ChemAxon
Polarizability	59.61 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Ahmed, S. A., et al. (2008). Ahmed, S. A., et al, J. Nat. Prod. 71, 536 (2008) . J. Nat. Prod..

Showing NP-Card for 4-terpenyl delta9-tetrahydrocannabinolate (NP0033593)

MOL for NP0033593 (4-terpenyl delta9-tetrahydrocannabinolate)

3D MOL for NP0033593 (4-terpenyl delta9-tetrahydrocannabinolate)

3D SDF for NP0033593 (4-terpenyl delta9-tetrahydrocannabinolate)

3D-SDF for NP0033593 (4-terpenyl delta9-tetrahydrocannabinolate)

PDB for NP0033593 (4-terpenyl delta9-tetrahydrocannabinolate)

3D PDB for NP0033593 (4-terpenyl delta9-tetrahydrocannabinolate)

SMILES for NP0033593 (4-terpenyl delta9-tetrahydrocannabinolate)

INCHI for NP0033593 (4-terpenyl delta9-tetrahydrocannabinolate)

Structure for NP0033593 (4-terpenyl delta9-tetrahydrocannabinolate)

3D Structure for NP0033593 (4-terpenyl delta9-tetrahydrocannabinolate)