NP-MRD: Showing NP-Card for 14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one (NP0185578)

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Record Information

Version

2.0

Created at

2022-09-04 01:02:38 UTC

Updated at

2022-09-04 01:02:38 UTC

NP-MRD ID

NP0185578

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one

Description

14,14,18-Trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]Nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]Nonadeca-6(11),7,9-trien-16-one belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. 14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one is found in Aristotelia australasica. 14,14,18-Trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]Nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]Nonadeca-6(11),7,9-trien-16-one is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515332D          

 46 57  0  0  0  0            999 V2000
    1.8776   -5.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -4.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -4.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -4.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -1.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -0.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    1.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -0.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -3.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -2.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -3.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -4.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 36  1  0  0  0  0
 29 36  1  0  0  0  0
 34 37  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 12 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
  7 41  1  0  0  0  0
  9 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END

     RDKit          3D

 92103  0  0  0  0  0  0  0  0999 V2000
    5.5359   -0.9272    2.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781    0.3059    1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0778    1.3837    1.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570    0.1576   -0.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2875    1.4743   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9914    2.0589   -0.3561 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7820    2.1935    1.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2680    2.4939    1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    1.1513    0.4881 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7089    0.6480    0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -0.7629    0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3382   -2.2006    1.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926   -3.2614    1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468   -3.0719    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.8030    0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306   -1.5774   -0.3166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079   -1.8586   -1.7342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -2.7945   -2.5335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -2.8482   -3.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -1.9697   -4.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -1.0299   -3.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2281   -0.9849   -2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -0.1287   -1.1852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1340    0.0283   -1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135   -1.0059   -0.3644 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6248   -2.0850   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -1.0822   -0.0244 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9827   -0.7071    1.2703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6977   -1.8074    2.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679    0.5800    1.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    1.7689    1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    2.7252    1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    1.7029    0.6143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1220    0.6379    1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5138   -0.6718    1.1138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5423    1.3550   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7818    2.3456   -1.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0234    1.5669   -1.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941    0.3481    1.6634 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8317    0.8163    1.6818 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8300    1.1310   -0.7182 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0599    1.8305   -1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -0.2011   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -0.7542   -0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6589   -1.9403   -0.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -1.8274    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -1.0252    3.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.9299    2.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6425    1.7513    2.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1743    2.2189    1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456    0.9140    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4851   -0.1984   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1107    2.1653   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940    1.1919   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    3.0690   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3430    2.9191    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8565    2.5971    2.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    3.3389    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.1332    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2345   -2.4633    2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -4.2695    1.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -3.8835    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692   -3.4908   -2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4165   -3.5717   -4.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4012   -2.7581    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5123    0.6698    2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9951    2.6404    0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0373    0.8408    2.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -1.4605    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8401    2.6883   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842    3.2930   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    1.9572   -2.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3999    2.4066   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741    1.8441   -2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  1  6
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 19 20  1  0
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  2  1  1  0
  2  3  1  0
  6 42  1  0
 41  7  1  0
  9 42  1  0
 40  9  1  0
  2  4  1  0
 16 11  1  0
 28 17  1  1
 36 29  1  0
 23 18  1  0
 28 24  1  0
 37 25  1  0
 36 26  1  0
 43 88  1  0
 43 89  1  0
 43 90  1  0
 44 91  1  0
 44 92  1  0
  4 53  1  1
  5 54  1  0
  5 55  1  0
  6 56  1  6
  7 57  1  1
  8 58  1  0
  8 59  1  0
 10 60  1  0
 13 61  1  0
 14 62  1  0
 15 63  1  0
 19 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 24 68  1  1
 26 69  1  1
 27 70  1  0
 27 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 34 77  1  6
 35 78  1  0
 35 79  1  0
 36 80  1  1
 38 81  1  0
 38 82  1  0
 38 83  1  0
 39 84  1  0
 39 85  1  0
 39 86  1  0
 40 87  1  1
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
M  END


  Mrv1533004251515332D          

 46 57  0  0  0  0            999 V2000
    1.8776   -5.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -4.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -4.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6545   -4.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0630   -3.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859   -2.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989   -2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6682   -1.4884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -1.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9511   -2.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1314   -0.4324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1750    0.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7217    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    1.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    0.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410   -0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -0.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348    0.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0169    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0141    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3688    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7380   -2.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -3.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6249   -1.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -2.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141   -3.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -4.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 28  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 26 36  1  0  0  0  0
 29 36  1  0  0  0  0
 34 37  1  0  0  0  0
 25 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 12 40  1  0  0  0  0
  9 40  1  0  0  0  0
 40 41  1  0  0  0  0
  2 41  1  0  0  0  0
  7 41  1  0  0  0  0
  9 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0185578

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CC(=O)C3CC1C1CC22NC4=C(C=CC=C4N4C5=CC=CC=C5C5N6C7CC45C4(C)CC(=O)C(CC74)C6(C)C)C2N1C3(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H46N4O2/c1-35(2)24-14-22-28-16-39(37(22,5)18-30(24)45)33(43(28)35)21-11-9-13-27(32(21)41-39)42-26-12-8-7-10-20(26)34-40(42)17-29-23-15-25(36(3,4)44(29)34)31(46)19-38(23,40)6/h7-13,22-25,28-29,33-34,41H,14-19H2,1-6H3

> <INCHI_KEY>
BFWLISXVNRXBHL-UHFFFAOYSA-N

> <FORMULA>
C40H46N4O2

> <MOLECULAR_WEIGHT>
614.834

> <EXACT_MASS>
614.362076737

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
69.79685981623234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one

> <ALOGPS_LOGP>
5.42

> <JCHEM_LOGP>
5.108141979666667

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.39945570654492

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.093811874405734

> <JCHEM_PKA_STRONGEST_BASIC>
9.924292606500666

> <JCHEM_POLAR_SURFACE_AREA>
55.89

> <JCHEM_REFRACTIVITY>
178.5121

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       3.505  -9.636   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.645  -8.102   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.138  -8.481   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.961  -8.214   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.222  -7.469   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.984  -5.888   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.237  -5.642   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.774  -3.858   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.918  -4.027   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.981  -2.778   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.499  -3.183   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.578  -4.721   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.950  -5.421   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.242  -4.583   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.163  -3.045   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.791  -2.345   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.712  -0.807   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.987   0.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.493  -0.225   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.527   0.916   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.056   2.382   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.550   2.707   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.516   1.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.947   1.540   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       5.634   2.482   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.022   1.217   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.303  -0.603   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.281   0.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.058  -0.300   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.048  -1.840   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.326  -0.041   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.558   1.607   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.032   1.808   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.813   3.105   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.469   2.118   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.760   0.955   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.422   3.643   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.007   5.126   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.430   4.807   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.111  -5.212   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       4.300  -6.576   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0       1.771  -4.600   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.167  -3.183   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.289  -5.502   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.213  -7.318   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.118  -8.093   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   41                                             
CONECT    3    2                                                            
CONECT    4    2    5   45                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   42                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   40   42                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11   17                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   37                                                  
CONECT   26   25   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   17   24   29                                             
CONECT   29   28   30   31   36                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   26   29                                                  
CONECT   37   34   25   38   39                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   12    9   41                                                  
CONECT   41   40    2    7                                                  
CONECT   42    9    6   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44    4   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆N₄O₂

Average Mass

614.8340 Da

Monoisotopic Mass

614.36208 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC12CC(=O)C3CC1C1CC22NC4=C(C=CC=C4N4C5=CC=CC=C5C5N6C7CC45C4(C)CC(=O)C(CC74)C6(C)C)C2N1C3(C)C

InChI Identifier

InChI=1S/C40H46N4O2/c1-35(2)24-14-22-28-16-39(37(22,5)18-30(24)45)33(43(28)35)21-11-9-13-27(32(21)41-39)42-26-12-8-7-10-20(26)34-40(42)17-29-23-15-25(36(3,4)44(29)34)31(46)19-38(23,40)6/h7-13,22-25,28-29,33-34,41H,14-19H2,1-6H3

InChI Key

BFWLISXVNRXBHL-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

Species Name	Source	Reference
Aristotelia australasica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Alkyldiarylamine
Isoquinolone
Indole
Dihydroindole
Indolizidine
Tertiary aliphatic/aromatic amine
Secondary aliphatic/aromatic amine
Aralkylamine
N-alkylpyrrolidine
Benzenoid
Piperidine
Pyrrole
Pyrrolidine
Tertiary aliphatic amine
Tertiary amine
Ketone
Azacycle
Secondary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Amine
Hydrocarbon derivative
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	5.42	ALOGPS
logP	5.11	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	16.09	ChemAxon
pKa (Strongest Basic)	9.92	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.89 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	178.51 m³·mol⁻¹	ChemAxon
Polarizability	69.8 Å³	ChemAxon
Number of Rings	12	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

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

13895391

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one (NP0185578)

MOL for NP0185578 (14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one)

3D MOL for NP0185578 (14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one)

3D SDF for NP0185578 (14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one)

3D-SDF for NP0185578 (14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one)

PDB for NP0185578 (14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one)

3D PDB for NP0185578 (14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one)

SMILES for NP0185578 (14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one)

INCHI for NP0185578 (14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one)

Structure for NP0185578 (14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one)

3D Structure for NP0185578 (14,14,18-trimethyl-7-{14,14,18-trimethyl-16-oxo-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6,8,10-trien-5-yl}-5,13-diazahexacyclo[13.3.1.0²,¹³.0⁴,¹².0⁴,¹⁸.0⁶,¹¹]nonadeca-6(11),7,9-trien-16-one)