NP-MRD: Showing NP-Card for methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate (NP0143616)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-01 22:25:21 UTC

Updated at

2022-09-01 22:25:21 UTC

NP-MRD ID

NP0143616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate

Description

Methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]Henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]Docosa-2(7),3,5,13-tetraene-8-carboxylate belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]Henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]Docosa-2(7),3,5,13-tetraene-8-carboxylate is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161520242D          

 53 64  0  0  0  0            999 V2000
    0.7169   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -0.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    0.6549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005    2.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    2.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    1.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    0.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592    1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435    2.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9864    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    3.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775    3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    3.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868    3.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    3.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    3.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    4.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    2.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    2.4913    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 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
  5 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 12 27  1  0  0  0  0
  8 28  1  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
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 40 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
 42 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 51  1  0  0  0  0
 28 51  1  0  0  0  0
 35 51  1  0  0  0  0
 51 52  1  0  0  0  0
 42 53  1  0  0  0  0
 35 53  1  0  0  0  0
 38 53  1  0  0  0  0
M  END

     RDKit          3D

 97108  0  0  0  0  0  0  0  0999 V2000
    2.0560   -0.5833   -4.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011   -0.6146   -3.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797   -0.1597   -2.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    0.2614   -2.9523 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -0.2107   -0.8952 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8076   -0.6589   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667   -0.6872   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -1.1399    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8891   -1.2079   -0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1874   -1.7768   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -2.3169   -2.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361   -2.8068   -3.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -2.7610   -3.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653   -2.2222   -2.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216   -1.7424   -1.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -1.1624   -0.4548 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1227   -2.2716    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5147   -1.8529   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4649   -0.4423   -0.3433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4008    0.2683   -1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9088    1.5799   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7176    2.0835   -1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085    1.2746   -0.4613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4691    1.5436    0.9447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048    0.7267    1.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2105    0.6212    0.9445 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1405    1.1640    1.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    1.3390    3.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038    1.5280    1.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091    2.0626    2.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4907    1.5117   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102   -0.8034    0.5121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2716   -1.6864    1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1393   -0.1482   -0.8758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1326   -1.5651    1.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -1.5411    1.9409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1878   -1.0889    1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392   -0.9388    1.1098 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3151   -0.8095    2.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9989    0.4749    2.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    0.7946    2.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3232    1.1107    2.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0154    2.1910    2.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065    2.4892    0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1086    1.6349    0.8971 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8279    2.4119    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768    1.5406    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183    0.1541    0.1535 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3439   -0.2871   -0.0966 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1213    0.8319   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0301   -1.5385   -0.6717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3746   -2.1515   -1.6951 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1178   -2.0415    0.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1773   -1.1359   -4.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    0.5006   -4.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781   -1.0642   -4.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -0.3103   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -2.3943   -2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968   -3.2216   -4.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7524   -3.1261   -4.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1447   -2.1940   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9198   -3.2456   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0243   -2.4555    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2105   -2.1775    0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8324   -2.3071   -1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7515   -0.3411   -2.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3096    0.4740   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5900    2.1047   -2.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    3.0192   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3764    2.6277    1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4980    1.1650    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754   -0.2295    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068    1.2008    2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    2.8281    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638    1.2796    2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628    2.6328    2.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078    1.0534   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1732    2.5470   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1715   -1.2211    2.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2840   -0.1762   -1.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -1.9273    2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5178   -1.8714    2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0896   -1.6236    2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5891   -1.0287    3.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4139    0.2153    3.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    1.3091    2.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102    1.3271    3.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919    0.2068    2.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9393    2.6606    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6083    3.2474    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    2.9528    1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0181    3.2659    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    1.6053    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.0558   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.6940    0.8589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1993    0.5926   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    1.4923   -1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 45 44  1  6
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  2  0
 51 53  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  1
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 23 22  1  6
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 31  1  0
 26 27  1  1
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 32  1  0
 32 33  1  1
 23 34  1  0
 48  5  1  6
 32  9  1  0
 37  6  1  0
 48 38  1  0
 15 10  1  0
 32 16  1  0
 38 53  1  6
 34 16  1  0
 45 41  1  0
 50 45  1  0
 34 19  1  0
 31 23  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  7 57  1  0
 35 81  1  0
 36 82  1  0
 39 83  1  0
 39 84  1  0
 40 85  1  0
 40 86  1  0
 42 87  1  0
 42 88  1  0
 43 89  1  0
 44 90  1  0
 46 91  1  0
 46 92  1  0
 47 93  1  0
 47 94  1  0
 49 95  1  1
 50 96  1  0
 50 97  1  0
 11 58  1  0
 12 59  1  0
 13 60  1  0
 14 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 31 77  1  0
 31 78  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
 33 79  1  0
 34 80  1  6
M  END


  Mrv1533004161520242D          

 53 64  0  0  0  0            999 V2000
    0.7169   -1.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -0.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -0.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    0.6549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    1.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940    1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7251    1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4439    2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317    2.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005    2.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    2.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    2.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    2.0361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688    2.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660    1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303    1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    0.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    0.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    1.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874    1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522    1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    2.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    1.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970    0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6168    0.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -0.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609   -0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410    0.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    0.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592    1.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3192    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3435    2.2081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9864    2.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    3.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775    3.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3901    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784    4.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    3.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9868    3.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    3.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    2.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    3.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0755    4.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1447    2.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    2.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608    2.4913    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 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
  5 22  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 12 27  1  0  0  0  0
  8 28  1  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
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 40 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
 42 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 51  1  0  0  0  0
 28 51  1  0  0  0  0
 35 51  1  0  0  0  0
 51 52  1  0  0  0  0
 42 53  1  0  0  0  0
 35 53  1  0  0  0  0
 38 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)N1C2=CC(=CC=C2C23CCN4CC=CC44CCC12C(C4)C(=O)O3)N1C2=CC=CC=C2C23CCN4CC=CC5(CCC(C5)(C(=O)OC)C12O)C34

> <INCHI_IDENTIFIER>
InChI=1S/C42H44N4O7/c1-51-34(48)38-15-13-36(25-38)11-5-19-43-21-17-39(33(36)43)27-7-3-4-8-30(27)45(42(38,39)50)26-9-10-28-31(23-26)46(35(49)52-2)40-16-14-37-12-6-20-44(37)22-18-41(28,40)53-32(47)29(40)24-37/h3-12,23,29,33,50H,13-22,24-25H2,1-2H3

> <INCHI_KEY>
IOZSEOAEULJLFC-UHFFFAOYSA-N

> <FORMULA>
C42H44N4O7

> <MOLECULAR_WEIGHT>
716.835

> <EXACT_MASS>
716.320999773

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
76.71325086529124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
4.301011489666667

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.946924617520644

> <JCHEM_PKA_STRONGEST_BASIC>
9.86457550024933

> <JCHEM_POLAR_SURFACE_AREA>
112.09

> <JCHEM_REFRACTIVITY>
194.63389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       1.338  -2.771   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.544  -1.245   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.326  -0.304   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.099  -0.888   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       0.532   1.223   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.713   2.302   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.229   2.033   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.220   3.211   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.695   4.659   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.179   4.929   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.188   3.750   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.493   3.794   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.834   4.795   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.478   4.691   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.881   3.801   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.035   4.896   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.343   4.047   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.963   2.506   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.403   2.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.260   0.864   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.520   0.929   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.049   1.949   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.523   2.421   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.950   2.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.337   3.205   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.368   4.350   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.819   2.608   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0      -4.736   2.942   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      -5.408   1.556   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.885   0.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.878  -1.070   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.394  -0.798   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.917   0.650   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.924   1.827   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.391   3.386   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.448   2.171   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.929   2.567   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      -9.975   4.122   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0     -11.175   5.127   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.925   6.654   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.478   7.203   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.195   6.285   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.240   7.661   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.670   7.256   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.575   5.644   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.933   5.891   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.038   5.549   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.352   4.171   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -3.188   6.833   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.874   8.211   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -5.870   4.037   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.404   4.508   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.514   4.650   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   22                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   22   27                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20   24                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    5   12   23                                             
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   12                                                       
CONECT   28    8   29   51                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   36   51   53                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   53                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   46   53                                             
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47   51                                             
CONECT   46   45   42                                                       
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   45   28   35   52                                             
CONECT   52   51                                                            
CONECT   53   42   35   38                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  128    0
END

View in JSmol

Synonyms

Value	Source
Methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1,.0,.0,.0,]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2,.0,.0,.0,]docosa-2(7),3,5,13-tetraene-8-carboxylic acid	Generator
Methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2(7),3,5,13-tetraene-8-carboxylic acid	Generator

Chemical Formula

C₄₂H₄₄N₄O₇

Average Mass

716.8350 Da

Monoisotopic Mass

716.32100 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)N1C2=CC(=CC=C2C23CCN4CC=CC44CCC12C(C4)C(=O)O3)N1C2=CC=CC=C2C23CCN4CC=CC5(CCC(C5)(C(=O)OC)C12O)C34

InChI Identifier

InChI=1S/C42H44N4O7/c1-51-34(48)38-15-13-36(25-38)11-5-19-43-21-17-39(33(36)43)27-7-3-4-8-30(27)45(42(38,39)50)26-9-10-28-31(23-26)46(35(49)52-2)40-16-14-37-12-6-20-44(37)22-18-41(28,40)53-32(47)29(40)24-37/h3-12,23,29,33,50H,13-22,24-25H2,1-2H3

InChI Key

IOZSEOAEULJLFC-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 carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indolecarboxylic acid
Indolecarboxylic acid derivative
Alkyldiarylamine
Aralkylamine
Dicarboxylic acid or derivatives
Gamma butyrolactone
N-alkylpyrrolidine
Benzenoid
Cyclic alcohol
Pyrrolidine
Pyrroline
Tetrahydrofuran
Carbamic acid ester
Methyl ester
Tertiary amine
Amino acid or derivatives
Tertiary aliphatic amine
Carbonic acid derivative
Lactone
Carboxylic acid ester
Azacycle
Oxacycle
Carboxylic acid derivative
Alkanolamine
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen 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
logP	3.29	ALOGPS
logP	4.3	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	9.86	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.09 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	194.63 m³·mol⁻¹	ChemAxon
Polarizability	76.71 Å³	ChemAxon
Number of Rings	12	ChemAxon
Bioavailability	Yes	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

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 methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate (NP0143616)

MOL for NP0143616 (methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate)

3D MOL for NP0143616 (methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate)

3D SDF for NP0143616 (methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate)

3D-SDF for NP0143616 (methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate)

PDB for NP0143616 (methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate)

3D PDB for NP0143616 (methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate)

SMILES for NP0143616 (methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate)

INCHI for NP0143616 (methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate)

Structure for NP0143616 (methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate)

3D Structure for NP0143616 (methyl 5-[9-hydroxy-10-(methoxycarbonyl)-8,17-diazahexacyclo[11.6.1.1¹⁰,¹³.0¹,⁹.0²,⁷.0¹⁷,²⁰]henicosa-2,4,6,14-tetraen-8-yl]-20-oxo-19-oxa-8,16-diazahexacyclo[8.8.2.2⁹,¹².0¹,⁹.0²,⁷.0¹²,¹⁶]docosa-2,4,6,13-tetraene-8-carboxylate)