NP-MRD: Showing NP-Card for 17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione (NP0288292)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 17:56:31 UTC

Updated at

2022-09-09 17:56:31 UTC

NP-MRD ID

NP0288292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione

Description

4,8,8,12,18-Pentamethyl-17-(propan-2-yl)-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]Heptacosa-22,24,26-triene-16,19-dione 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. Based on a literature review very few articles have been published on 4,8,8,12,18-pentamethyl-17-(propan-2-yl)-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]Heptacosa-22,24,26-triene-16,19-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092219562D          

 37 43  0  0  0  0            999 V2000
    5.1170    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    3.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    1.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    1.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897    3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    3.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592    3.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.6066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    0.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    1.0550    0.0000 C   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  2  0  0  0  0
  5  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 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
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 10 32  1  0  0  0  0
 26 33  1  0  0  0  0
  7 33  1  0  0  0  0
 10 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END

     RDKit          3D

 82 88  0  0  0  0  0  0  0  0999 V2000
    5.7307    1.1045    2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -0.0834    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3150   -0.2204    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9454   -0.1657    0.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5335   -0.3574    0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -0.7820    1.7876 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812   -0.0192   -0.2567 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.1254   -1.6726 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6420    0.2902   -2.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451   -0.3187   -1.5621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7641    0.0298   -1.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    0.0259   -0.5408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0360    0.6061   -0.6545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1751    2.0702   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6107    0.0112   -1.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0843    0.1435   -2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7586   -0.5561   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202    0.1083    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    1.4550    0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8835   -0.8054    1.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8441   -0.0130    0.4655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2786    0.3334    1.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -0.2580    1.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    0.2448    0.8923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8078    1.7288    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -0.3919    0.4782 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.6955    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -2.7855    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2551   -3.9634    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6109   -3.9745   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -2.8792   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054   -1.7218   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1543    0.4076   -0.2191 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0003    0.8640   -1.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477    1.6257   -2.7806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9464    0.9428   -0.6969 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    2.1035   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304    1.5579    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    1.8392    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3491    0.8261    3.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443   -0.9940    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0056    0.5177    1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505   -0.1807   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7756   -1.2245    1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -1.0788   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -1.1443   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -0.0831   -3.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5887    1.3840   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7887    1.0041   -2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -0.6847   -2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9258   -1.1081   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1398    2.3564   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    2.4360   -1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1495    2.6797    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550    0.5443   -2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590   -1.0682   -1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4698    1.1570   -2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675   -0.4361   -2.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469   -1.5986   -0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8445   -0.6430   -1.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2956    1.9230   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8399    1.3852    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2311    2.1016    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240   -1.3025    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0525   -0.2097    2.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1693   -1.6188    1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6408   -1.1268    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8935   -0.2356    2.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620    1.3716    2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0153   -1.3410    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5171    0.1126    2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    2.1714    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    1.8694    1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019    2.3021    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4329   -2.6902    2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3385   -4.8032    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -4.9132   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7637   -2.8933   -2.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    1.4551   -0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878    3.0370   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5998    2.0617    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1528    2.3059   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4 36  1  0
 36 37  1  0
 36 34  1  0
 34 35  2  0
 34  8  1  0
  8  9  1  0
 10  9  1  6
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 24 26  1  0
 26 33  1  0
 33  7  1  0
  7  5  1  0
  5  6  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
  5  4  1  0
 32 27  1  0
  7  8  1  0
 33 10  1  0
 32 10  1  0
 24 12  1  0
 21 13  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  6
 37 80  1  0
 37 81  1  0
 37 82  1  0
  8 46  1  6
  9 47  1  0
  9 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  1
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  6
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 33 79  1  6
 28 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
M  END


  Mrv1652309092219562D          

 37 43  0  0  0  0            999 V2000
    5.1170    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    3.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5863    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296    1.6074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    0.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977    1.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9494    0.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167    0.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8701    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    2.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969    2.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5897    3.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    2.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    3.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184    2.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3592    3.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    2.6066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5793    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    2.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491    2.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8252    1.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    1.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536    0.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004    1.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962    1.0550    0.0000 C   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  2  0  0  0  0
  5  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 13 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
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 10 32  1  0  0  0  0
 26 33  1  0  0  0  0
  7 33  1  0  0  0  0
 10 33  1  0  0  0  0
  8 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  4 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1N(C)C(=O)C2CC34CC5C6(C)CCCC(C)(C)C6CCC5(C)N(C3N2C1=O)C1=CC=CC=C41

> <INCHI_IDENTIFIER>
InChI=1S/C32H45N3O2/c1-19(2)25-27(37)34-22(26(36)33(25)7)17-32-18-24-30(5)15-10-14-29(3,4)23(30)13-16-31(24,6)35(28(32)34)21-12-9-8-11-20(21)32/h8-9,11-12,19,22-25,28H,10,13-18H2,1-7H3

> <INCHI_KEY>
GNZPUCIBCDUMAK-UHFFFAOYSA-N

> <FORMULA>
C32H45N3O2

> <MOLECULAR_WEIGHT>
503.731

> <EXACT_MASS>
503.351177701

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.581458510637674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,8,8,12,18-pentamethyl-17-(propan-2-yl)-13,15,18-triazaheptacyclo[11.8.6.0^{1,14}.0^{3,12}.0^{4,9}.0^{15,20}.0^{22,27}]heptacosa-22,24,26-triene-16,19-dione

> <JCHEM_LOGP>
5.873061919666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.236048022672907

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.12622012585081

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5099103162725503

> <JCHEM_POLAR_SURFACE_AREA>
43.86000000000001

> <JCHEM_REFRACTIVITY>
146.05470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0^{1,14}.0^{3,12}.0^{4,9}.0^{15,20}.0^{22,27}]heptacosa-22,24,26-triene-16,19-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       9.552   5.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.777   5.357   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.859   6.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.694   3.915   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.133   4.302   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.748   5.614   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0       3.789   3.001   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.621   1.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.686   0.628   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.357   1.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.848   1.793   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.476   3.199   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.014   3.128   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.505   1.197   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.938   1.791   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.261   1.690   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.091   2.987   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.383   4.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.074   4.365   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.567   6.187   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.845   4.425   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.136   5.793   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.598   5.863   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.768   4.567   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.537   5.956   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.257   4.866   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.081   3.871   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.274   4.602   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.585   3.794   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.540   2.255   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.185   1.523   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.126   2.332   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.687   2.911   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.367   1.480   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.567   0.048   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       7.281   2.720   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       9.140   1.969   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   36                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   33                                                  
CONECT    8    7    9   34                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   32   33                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   24                                                  
CONECT   13   12   14   15   21                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18   13   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   12   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   10                                                  
CONECT   33   26    7   10                                                  
CONECT   34    8   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    4   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₅N₃O₂

Average Mass

503.7310 Da

Monoisotopic Mass

503.35118 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)C1N(C)C(=O)C2CC34CC5C6(C)CCCC(C)(C)C6CCC5(C)N(C3N2C1=O)C1=CC=CC=C41

InChI Identifier

InChI=1S/C32H45N3O2/c1-19(2)25-27(37)34-22(26(36)33(25)7)17-32-18-24-30(5)15-10-14-29(3,4)23(30)13-16-31(24,6)35(28(32)34)21-12-9-8-11-20(21)32/h8-9,11-12,19,22-25,28H,10,13-18H2,1-7H3

InChI Key

GNZPUCIBCDUMAK-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 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
Benzazepine
Alpha-amino acid or derivatives
Quinolidine
Indole
Dioxopiperazine
Dialkylarylamine
2,5-dioxopiperazine
Azepine
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Piperidine
Benzenoid
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
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

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

162816348

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione (NP0288292)

MOL for NP0288292 (17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione)

3D MOL for NP0288292 (17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione)

3D SDF for NP0288292 (17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione)

3D-SDF for NP0288292 (17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione)

PDB for NP0288292 (17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione)

3D PDB for NP0288292 (17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione)

SMILES for NP0288292 (17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione)

INCHI for NP0288292 (17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione)

Structure for NP0288292 (17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione)

3D Structure for NP0288292 (17-isopropyl-4,8,8,12,18-pentamethyl-13,15,18-triazaheptacyclo[11.8.6.0¹,¹⁴.0³,¹².0⁴,⁹.0¹⁵,²⁰.0²²,²⁷]heptacosa-22,24,26-triene-16,19-dione)