NP-MRD: Showing NP-Card for 1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one (NP0187975)

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Record Information

Version

2.0

Created at

2022-09-04 04:13:50 UTC

Updated at

2022-09-04 04:13:50 UTC

NP-MRD ID

NP0187975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one

Description

1-(12,20,23-Triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]Undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]Pentacosa-2(10),18-dien-8-yl)propan-1-one belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. 1-(12,20,23-Triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]Undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]Pentacosa-2(10),18-dien-8-yl)propan-1-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241512412D          

 49 58  0  0  0  0            999 V2000
   -2.2758   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433   -1.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653   -2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -2.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2559   -4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772   -4.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8518   -3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037   -3.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -4.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913   -4.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -5.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -5.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228   -1.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3160    0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    1.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    1.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8734    0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -0.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9413   -0.2928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9531   -1.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -0.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    0.4577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -1.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999   -0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607   -0.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8651   -0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2691   -1.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158   -1.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3371   -2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0186   -2.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964   -2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0067   -2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7118   -1.6216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 21 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 18 36  1  0  0  0  0
 27 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 48  2  0  0  0  0
 48 49  1  0  0  0  0
 41 49  1  0  0  0  0
 45 49  1  0  0  0  0
M  END

     RDKit          3D

114123  0  0  0  0  0  0  0  0999 V2000
    7.4574    3.5217   -1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5241    2.0880   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542    1.3632   -0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2774    0.1940   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    1.8947   -1.1024 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0109    2.0816   -2.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    0.7234   -3.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269   -0.0461   -3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    0.1940   -1.8385 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9202   -1.0574   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2492   -0.3328    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723    0.5277    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    0.8832    1.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -0.1393    2.6691 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5156   -1.4883    2.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023   -1.3771    2.9604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4744    0.0012    2.4013 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2567    1.5248    2.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9411    2.1245    1.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0393    3.2821    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    3.2539    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116    1.9417    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484    0.8463    0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.9667    0.8991 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -0.2103    0.9416 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0490   -1.2061    0.7142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1084   -1.7365   -0.6581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1196   -3.2248   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201   -3.8311    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   -1.2805   -1.3423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7796   -2.4472   -2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -1.1893   -0.1578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6555   -0.6886   -0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532    0.0621   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7214    0.6474   -2.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    1.9635   -2.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6376    0.2171   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1389   -1.7346    1.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6434   -1.9760    1.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9409   -0.6378    0.8019 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0943   -0.6985   -0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0423    0.6664   -0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195    0.8474   -1.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4450   -0.5721    0.8510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9423   -0.7943    2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -2.1950    2.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    0.9609   -0.7960 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4609    3.9940   -1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431    4.1276   -0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9619    2.0257    0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120    1.5878   -1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    2.8684   -0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.5106   -2.9490 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0683   -1.1503   -3.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9935   -1.3645   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4105   -2.0409    1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0499   -2.1030    3.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2193   -0.5128    3.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -1.2755    2.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3264   -2.2787    3.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -0.6247    3.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3360    1.5455    3.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0412    1.9943    3.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931    2.4886    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5372    3.2255   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0687   -1.9980    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7066   -2.7223    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241512412D          

 49 58  0  0  0  0            999 V2000
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    4.7118   -1.6216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
  3 19  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 18 36  1  0  0  0  0
 27 36  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 37 48  2  0  0  0  0
 48 49  1  0  0  0  0
 41 49  1  0  0  0  0
 45 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0187975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1C(C)C(C2=C3CCC4CCCC(N34)=C2CC)C2(CC)C1C13C(CC4CCC=C2N14)C(CC)CC1=C3CC2CCCC(N12)C(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C45H65N3O/c1-7-27-23-38-34(24-29-16-13-19-36(47(29)38)39(49)10-4)45-33(27)25-30-17-14-20-40(48(30)45)44(11-5)42(26(6)31(8-2)43(44)45)41-32(9-3)35-18-12-15-28-21-22-37(41)46(28)35/h20,26-31,33,36,42-43H,7-19,21-25H2,1-6H3

> <INCHI_KEY>
BWVTYQQQMCEFBJ-UHFFFAOYSA-N

> <FORMULA>
C45H65N3O

> <MOLECULAR_WEIGHT>
664.035

> <EXACT_MASS>
663.512763725

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
81.65220865649736

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one

> <ALOGPS_LOGP>
8.46

> <JCHEM_LOGP>
9.361194465666667

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.876354898520955

> <JCHEM_PKA_STRONGEST_BASIC>
11.155212942769532

> <JCHEM_POLAR_SURFACE_AREA>
28.480000000000004

> <JCHEM_REFRACTIVITY>
204.94050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.09e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -4.248  -3.729   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.881  -2.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.249  -3.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.591  -4.499   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.943  -4.625   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.820  -3.360   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.295  -3.802   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.330  -5.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.497  -6.347   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.211  -7.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.757  -8.368   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.590  -7.364   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.247  -6.080   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.306  -8.469   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.290  -8.398   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.083 -10.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.025 -11.101   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.163  -1.967   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.372  -1.841   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.726  -0.342   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.590   0.458   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.876   1.971   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.330   2.480   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.497   1.475   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.211  -0.038   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.757  -0.547   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       3.646  -2.172   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.675  -0.680   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.215   0.854   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.813  -3.176   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.219  -4.597   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.473  -5.617   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.684  -4.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.366  -5.742   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.278  -5.825   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.330  -2.972   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.312  -2.822   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.907  -1.402   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.087  -0.098   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.806   1.264   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.082  -1.514   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.535  -1.005   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.702  -2.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.416  -3.523   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.963  -4.032   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.368  -5.452   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.833  -5.326   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.479  -3.827   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       8.795  -3.027   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   13                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12    5    8                                                  
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18    6   19   26   36                                             
CONECT   19   18    3   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   18   21                                                  
CONECT   27   25   28   30   36                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   37                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   18   27                                                  
CONECT   37   30   38   48                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42   49                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   49                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   37   49                                                  
CONECT   49   48   41   45                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₆₅N₃O

Average Mass

664.0350 Da

Monoisotopic Mass

663.51276 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1C(C)C(C2=C3CCC4CCCC(N34)=C2CC)C2(CC)C1C13C(CC4CCC=C2N14)C(CC)CC1=C3CC2CCCC(N12)C(=O)CC

InChI Identifier

InChI=1S/C45H65N3O/c1-7-27-23-38-34(24-29-16-13-19-36(47(29)38)39(49)10-4)45-33(27)25-30-17-14-20-40(48(30)45)44(11-5)42(26(6)31(8-2)43(44)45)41-32(9-3)35-18-12-15-28-21-22-37(41)46(28)35/h20,26-31,33,36,42-43H,7-19,21-25H2,1-6H3

InChI Key

BWVTYQQQMCEFBJ-UHFFFAOYSA-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 iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Iridoids and derivatives

Alternative Parents

Substituents

Aromatic monoterpenoid
11-noriridane monoterpenoid
Indole or derivatives
Pyrrolizidine
Pyrrolizine
Aralkylamine
Tetrahydropyridine
Piperidine
Substituted pyrrole
N-alkylpyrrolidine
Heteroaromatic compound
Pyrrole
Pyrrolidine
Pyrroline
Alpha-aminoketone
Ketone
Tertiary amine
Tertiary aliphatic amine
Enamine
Azacycle
Organoheterocyclic compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Amine
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	8.46	ALOGPS
logP	9.36	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	18.88	ChemAxon
pKa (Strongest Basic)	11.16	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	28.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	204.94 m³·mol⁻¹	ChemAxon
Polarizability	81.65 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one (NP0187975)

MOL for NP0187975 (1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one)

3D MOL for NP0187975 (1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one)

3D SDF for NP0187975 (1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one)

3D-SDF for NP0187975 (1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one)

PDB for NP0187975 (1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one)

3D PDB for NP0187975 (1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one)

SMILES for NP0187975 (1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one)

INCHI for NP0187975 (1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one)

Structure for NP0187975 (1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one)

3D Structure for NP0187975 (1-(12,20,23-triethyl-21-{2-ethyl-11-azatricyclo[5.3.1.0⁴,¹¹]undeca-1,3-dien-3-yl}-22-methyl-9,25-diazaheptacyclo[13.9.1.0¹,¹³.0²,¹⁰.0⁴,⁹.0¹⁹,²⁵.0²⁰,²⁴]pentacosa-2(10),18-dien-8-yl)propan-1-one)