NP-MRD: Showing NP-Card for methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (NP0218206)

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Record Information

Version

2.0

Created at

2022-09-05 18:47:30 UTC

Updated at

2022-09-05 18:47:30 UTC

NP-MRD ID

NP0218206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

Description

Methyl (1S,12R,19R)-12-ethyl-4-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]Nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]Nonadeca-2,4,6,9,13-pentaene-10-carboxylate belongs to the class of organic compounds known as eburnan-type alkaloids. These are alkaloids with a structure based on the eburnan skeleton, that arises from rearrangement of the aspidospermidine ring system, involving migration of C-21 from C-7 to C-2, fission of the 2,16-bond, and attachment of C-16 to N-1. Based on a literature review very few articles have been published on methyl (1S,12R,19R)-12-ethyl-4-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]Nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]Nonadeca-2,4,6,9,13-pentaene-10-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052220472D          

 48 57  0  0  1  0            999 V2000
    5.5518   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465   -0.8522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9228   -0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411   -2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.2788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358   -3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595   -3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3121   -2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938   -0.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1896   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837   -0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6169   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6561   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2288   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228   -0.2097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4754    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2991    0.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3807    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5571    1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1044    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    1.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281    0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9669    2.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4718    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6048    3.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9661    3.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3764    3.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5094    4.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9774    1.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7491    1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3877    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6161    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7115   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0728   -0.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0828    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8731    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5672    1.2478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2058    0.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1991   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175   -1.5891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
 11 12  1  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  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
 45 44  1  1  0  0  0
 29 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 42  1  1  0  0  0
 36 46  1  0  0  0  0
 19 47  1  0  0  0  0
  3 47  1  0  0  0  0
 48 11  1  6  0  0  0
  7 48  1  0  0  0  0
  3 48  1  0  0  0  0
M  END

     RDKit          3D

 94103  0  0  0  0  0  0  0  0999 V2000
    2.8596   -3.1288    2.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -2.3540    1.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -0.9589    1.9174 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5330   -1.0409    3.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.0738    3.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680   -1.0348    2.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1568   -0.8175    0.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597   -0.0204    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5563    0.3616   -1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842    0.2581   -1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3122    0.0300   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0248   -0.0359   -0.5118 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9222    0.1561   -1.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    0.1991   -2.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1219    0.4221   -4.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    0.6035   -4.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    0.5615   -3.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    0.3422   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.2747    0.5262 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8281    0.5642    0.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4296    0.0262    0.1594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    0.7805    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    2.1469    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348    2.7002    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    1.9341    0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585    2.4976    0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248    3.9119    0.8901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8224    2.6747    0.2443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7422    1.5711    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0061    1.3667    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601    2.5389    1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828    3.6198    1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9770    2.3988    1.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369    3.4287    2.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7844    0.1242    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9956   -0.9632   -0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5325   -1.1516   -1.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0222   -1.5214   -1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2620   -2.3386    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075   -3.2717   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -3.0565   -0.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -1.7274   -0.9914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5845   -1.0504   -2.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439    0.4440   -1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688    0.4787   -0.4038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5205   -0.8396   -0.1013 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6265   -0.2244    1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173   -0.1228    1.1025 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.9033   -3.3143    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379   -2.8283    1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9327   -1.0724    4.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3232   -1.1340    4.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5336   -0.2270    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3775   -1.9851    2.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013    0.8861    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848   -0.6558    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174    1.3896   -1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019   -0.3292   -1.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8608    0.0579   -2.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833    0.4544   -4.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    0.7778   -5.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7052   -1.3307    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4445   -1.0672    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1408    3.7842    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9064    4.4166   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041    4.2790    1.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0485    3.6724    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2075    3.0020    3.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2303   -0.1798    1.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6863    0.4008   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2856   -1.5388   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2245   -2.5661   -1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6962   -0.8850   -2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0850   -2.4218    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5715   -4.2684    0.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8301    0.8029    2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
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 38 37  1  0
 36 37  1  6
 36 35  1  0
 35 30  1  0
 30 31  1  0
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 31 33  1  0
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 30 29  2  0
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 28 23  1  0
 23 22  2  0
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  3  2  1  6
  2  1  1  0
  3  4  1  0
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  5  6  1  0
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 22 45  1  0
 45 44  1  6
 44 43  1  0
 43 42  1  0
 42 41  1  0
 41 40  1  0
 40 39  2  0
 42 46  1  0
 39 36  1  0
 46 36  1  0
 45 29  1  0
 46 45  1  0
 24 23  1  0
 12 19  1  0
 18 13  1  0
 48  3  1  0
 48  7  1  0
 18 10  1  0
 38 80  1  0
 38 81  1  0
 38 82  1  0
 37 78  1  0
 37 79  1  0
 35 76  1  0
 35 77  1  0
 34 73  1  0
 34 74  1  0
 34 75  1  0
 28 72  1  0
 21 67  1  0
 19 66  1  6
 47 92  1  0
 47 93  1  0
  2 52  1  0
  2 53  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 48 94  1  1
 14 62  1  0
 15 63  1  0
 16 64  1  0
 17 65  1  0
 27 69  1  0
 27 70  1  0
 27 71  1  0
 24 68  1  0
 44 89  1  0
 44 90  1  0
 43 87  1  0
 43 88  1  0
 41 85  1  0
 41 86  1  0
 40 84  1  0
 39 83  1  0
 46 91  1  1
M  END


  Mrv1652309052220472D          

 48 57  0  0  1  0            999 V2000
    5.5518   -0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3755   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7465   -0.8522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9228   -0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4702   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411   -2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -2.2788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358   -3.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595   -3.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3121   -2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938   -0.9465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1896   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837   -0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6169   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6561   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9621   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2288   -1.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0228   -0.2097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4754    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2991    0.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7517    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3807    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5571    1.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1044    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    1.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281    0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9669    2.4401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7002    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4718    2.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6048    3.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9661    3.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3764    3.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5094    4.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1104    1.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9774    1.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7491    1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3877    0.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6161    0.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4831   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7115   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0728   -0.0887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0828    0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8731    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5672    1.2478    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2058    0.7255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1991   -0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175   -1.5891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  2  0  0  0  0
 11 12  1  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 13 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 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
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  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
 45 44  1  1  0  0  0
 29 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 42  1  1  0  0  0
 36 46  1  0  0  0  0
 19 47  1  0  0  0  0
  3 47  1  0  0  0  0
 48 11  1  6  0  0  0
  7 48  1  0  0  0  0
  3 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]12CC(C(=O)OC)=C3NC4=C(C=C([C@@H]5C[C@]6(CC)C=CCN7CCC8=C([C@@H]67)N5C5=CC=CC=C85)C(OC)=C4)[C@]33CCN(CC=C1)[C@H]23

> <INCHI_IDENTIFIER>
InChI=1S/C41H46N4O3/c1-5-39-14-9-17-43-19-13-26-25-11-7-8-12-31(25)45(34(26)36(39)43)32(24-39)27-21-29-30(22-33(27)47-3)42-35-28(37(46)48-4)23-40(6-2)15-10-18-44-20-16-41(29,35)38(40)44/h7-12,14-15,21-22,32,36,38,42H,5-6,13,16-20,23-24H2,1-4H3/t32-,36-,38+,39-,40-,41+/m0/s1

> <INCHI_KEY>
ZQWXPMGCNIJOIB-SJAXJHMLSA-N

> <FORMULA>
C41H46N4O3

> <MOLECULAR_WEIGHT>
642.844

> <EXACT_MASS>
642.356991357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
73.29603871877823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,12R,19R)-12-ethyl-4-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

> <JCHEM_LOGP>
5.856239316666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.862459046117998

> <JCHEM_PKA_STRONGEST_BASIC>
8.858385686685054

> <JCHEM_POLAR_SURFACE_AREA>
58.970000000000006

> <JCHEM_REFRACTIVITY>
194.22069999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,12R,19R)-12-ethyl-4-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.363  -0.127   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.901  -0.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.593  -1.591   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.056  -1.503   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.211  -2.790   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.903  -4.166   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      12.441  -4.254   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.133  -5.629   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.671  -5.717   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.516  -4.430   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.823  -3.054   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      15.668  -1.767   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      17.154  -2.173   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.450  -1.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.818  -2.046   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.891  -3.584   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.596  -4.417   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.227  -3.711   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.976  -0.391   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.821   0.896   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.358   0.808   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.203   2.096   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.511   3.471   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.973   3.559   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.128   2.272   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.591   2.360   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.746   1.072   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      18.605   4.555   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      19.974   3.849   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.414   4.394   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.662   5.914   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      20.470   6.889   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      23.103   6.459   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      23.351   7.979   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.606   3.419   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.358   1.899   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.798   2.444   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.990   1.469   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.550   0.924   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.302  -0.595   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.861  -1.140   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      20.669  -0.166   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      18.821   0.007   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.430   1.497   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.725   2.329   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.918   1.354   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.438  -0.303   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.286  -2.966   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47   48                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13   19                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   10   13                                                  
CONECT   19   12   20   47                                                  
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   45                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   45                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33                                                            
CONECT   35   30   36                                                       
CONECT   36   35   37   39   46                                             
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   29   22   46                                             
CONECT   46   45   42   36                                                  
CONECT   47   19    3                                                       
CONECT   48   11    7    3                                                  
MASTER        0    0    0    0    0    0    0    0   48    0  114    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1S,12R,19R)-12-ethyl-4-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.0,.0,.0,]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0,.0,.0,]nonadeca-2,4,6,9,13-pentaene-10-carboxylic acid	Generator

Chemical Formula

C₄₁H₄₆N₄O₃

Average Mass

642.8440 Da

Monoisotopic Mass

642.35699 Da

IUPAC Name

methyl (1S,12R,19R)-12-ethyl-4-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.0^{2,7}.0^{8,18}.0^{15,19}]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@]12CC(C(=O)OC)=C3NC4=C(C=C([C@@H]5C[C@]6(CC)C=CCN7CCC8=C([C@@H]67)N5C5=CC=CC=C85)C(OC)=C4)[C@]33CCN(CC=C1)[C@H]23

InChI Identifier

InChI=1S/C41H46N4O3/c1-5-39-14-9-17-43-19-13-26-25-11-7-8-12-31(25)45(34(26)36(39)43)32(24-39)27-21-29-30(22-33(27)47-3)42-35-28(37(46)48-4)23-40(6-2)15-10-18-44-20-16-41(29,35)38(40)44/h7-12,14-15,21-22,32,36,38,42H,5-6,13,16-20,23-24H2,1-4H3/t32-,36-,38+,39-,40-,41+/m0/s1

InChI Key

ZQWXPMGCNIJOIB-SJAXJHMLSA-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 eburnan-type alkaloids. These are alkaloids with a structure based on the eburnan skeleton, that arises from rearrangement of the aspidospermidine ring system, involving migration of C-21 from C-7 to C-2, fission of the 2,16-bond, and attachment of C-16 to N-1.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Eburnan-type alkaloids

Sub Class

Not Available

Direct Parent

Eburnan-type alkaloids

Alternative Parents

Substituents

Eburna alkaloid
Plumeran-type alkaloid
Indolo[3,2-1de][1,5]naphthyridine
Pyridoindole
Carbazole
Beta-carboline
Diazanaphthalene
3-alkylindole
Naphthyridine
Dihydroindole
Indole or derivatives
Indole
Anisole
Aralkylamine
Secondary aliphatic/aromatic amine
Alkyl aryl ether
Benzenoid
N-alkylpyrrolidine
Heteroaromatic compound
Vinylogous amide
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Pyrrolidine
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Ether
Enamine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.86	ChemAxon
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	8.86	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.97 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	194.22 m³·mol⁻¹	ChemAxon
Polarizability	73.3 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163043086

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (NP0218206)

MOL for NP0218206 (methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate)

3D MOL for NP0218206 (methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate)

3D SDF for NP0218206 (methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate)

3D-SDF for NP0218206 (methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate)

PDB for NP0218206 (methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate)

3D PDB for NP0218206 (methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate)

SMILES for NP0218206 (methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate)

INCHI for NP0218206 (methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate)

Structure for NP0218206 (methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate)

3D Structure for NP0218206 (methyl (1s,12r,19r)-12-ethyl-4-[(15r,17s,19r)-15-ethyl-1,11-diazapentacyclo[9.6.2.0²,⁷.0⁸,¹⁸.0¹⁵,¹⁹]nonadeca-2,4,6,8(18),13-pentaen-17-yl]-5-methoxy-8,16-diazapentacyclo[10.6.1.0¹,⁹.0²,⁷.0¹⁶,¹⁹]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate)