NP-MRD: Showing NP-Card for bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate) (NP0239641)

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Record Information

Version

2.0

Created at

2022-09-06 23:16:47 UTC

Updated at

2022-09-06 23:16:47 UTC

NP-MRD ID

NP0239641

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate)

Description

Paxdaphnine B belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom. bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate) is found in Daphniphyllum calycinum. Based on a literature review very few articles have been published on Paxdaphnine B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072201162D          

 50 58  0  0  1  0            999 V2000
   -2.7207   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -0.0369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0111   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    0.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0312    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    1.2740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3174    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -0.1254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9973    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -0.8872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4283   -1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -2.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6580    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    0.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -0.0369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3195   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807    0.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2994    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078    1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    1.2740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0132    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2533    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204   -0.1254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3278    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0895    1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184   -0.8872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7589   -1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5833   -1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751   -2.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156   -3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -0.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6726    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838    0.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  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  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 23 22  1  6  0  0  0
 13 23  1  0  0  0  0
  3 23  1  0  0  0  0
  6 23  1  0  0  0  0
  9 24  1  1  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 31 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  2  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 48 47  1  6  0  0  0
 38 48  1  0  0  0  0
 28 48  1  0  0  0  0
 31 48  1  0  0  0  0
 34 49  1  1  0  0  0
 49 50  1  0  0  0  0
 28 50  1  0  0  0  0
M  END

     RDKit          3D

112120  0  0  0  0  0  0  0  0999 V2000
   -0.7071    3.2831   -1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5478    2.1127   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    1.2264   -0.1337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7391    1.8285    1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2428    0.7683    2.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420   -0.4322    1.3477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1712   -1.2011    2.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4587   -1.5942    3.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -1.2743    1.1221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1650   -2.3269    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -2.7828   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -1.7808   -1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453   -0.5942   -0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.0062   -1.7491 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9580   -1.2535   -2.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -2.1316   -2.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8342    0.9291   -0.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2078    0.6124   -0.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8747   -0.2315   -1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8226    1.2315    0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441    0.8771    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    1.1259    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    0.3186    0.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1690   -0.2539    0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.4323   -0.2940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419    3.4899   -0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4841    2.2104   -1.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    1.1270   -0.3125 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3478    1.5230    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828    0.4788    1.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0020   -0.4646    1.2564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0779   -0.9553    2.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -1.6451    3.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -1.5705    0.7182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1652   -2.6873    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -2.5317   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967   -1.4724   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -0.3679   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.4374   -1.4715 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2608   -0.6697   -1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2385   -1.6050   -2.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    1.3335   -0.3847 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1622    1.0758    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190    1.9062    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -0.1066    0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583   -0.4094    1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    1.1139    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4115    0.4080    0.1812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9149   -0.8972   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3661    0.0713   -1.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    3.1282   -2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    3.8825   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2902    4.0844   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938    1.4459   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231    2.4488   -1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1465    2.7372    1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9324    0.5323    3.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4624   -2.1656    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3180   -1.6306    2.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -3.2850    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395   -2.2099   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6739   -3.1671   -1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6168   -3.7306   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6956   -1.2032   -2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -1.7118   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -1.8117   -3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0451   -3.1682   -2.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8898    1.6376    0.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -0.0610    0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7452    2.2049    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835    0.8257    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0498   -0.8947    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848    0.2724    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -0.1036   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4953    4.3917   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6101   -3.6875    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1392   -2.7444    0.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705   -2.2009   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859   -3.5034   -1.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.9625   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7186   -1.2386   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9382   -0.3216   -2.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378   -1.1233   -3.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -2.6263   -2.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8028    2.4177   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -0.0537    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -1.5242    1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824    0.0437    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6147    1.9523    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    0.3402    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4383   -1.6473   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -0.4004    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544    0.5804   -1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  1
  7  8  1  0
  6  9  1  0
  9 24  1  0
 24 25  1  0
  9 10  1  0
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 11 12  1  0
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 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 22  1  0
 23 22  1  1
 17 18  1  0
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 18 20  1  0
 20 21  1  0
 26 27  1  0
 28 27  1  6
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 29 30  1  0
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 31 32  1  1
 32 33  1  0
 31 34  1  0
 34 49  1  0
 49 50  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
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 40 41  1  0
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 42 47  1  0
 48 47  1  1
 42 43  1  0
 43 44  2  0
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 25  3  1  0
 16 12  1  0
 50 28  1  0
 41 37  1  0
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  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  9 63  1  1
 24 79  1  0
 24 80  1  0
 25 81  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 14 68  1  6
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  6
 22 77  1  0
 22 78  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 32 91  1  0
 32 92  1  0
 33 93  1  0
 34 94  1  1
 49110  1  0
 49111  1  0
 50112  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 39 99  1  6
 40100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 42104  1  6
 47108  1  0
 47109  1  0
 46105  1  0
 46106  1  0
 46107  1  0
M  END


  Mrv1652309072201162D          

 50 58  0  0  1  0            999 V2000
   -2.7207   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2944   -0.0369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0111   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7499    0.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0312    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    1.2740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3174    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4847    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5974    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898   -0.1254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9973    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589    1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9878   -0.8872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4283   -1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445   -2.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850   -3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6580    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    0.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6098   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -0.0369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3195   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757   -0.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807    0.3421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2994    0.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3078    1.5722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    1.2740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0132    1.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8153    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2533    1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204   -0.1254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3278    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0895    1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184   -0.8872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7589   -1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5833   -1.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751   -2.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8156   -3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4771   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0808   -0.0440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6726    1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3838    0.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  6  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  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 23 22  1  6  0  0  0
 13 23  1  0  0  0  0
  3 23  1  0  0  0  0
  6 23  1  0  0  0  0
  9 24  1  1  0  0  0
 24 25  1  0  0  0  0
  3 25  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 31 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  2  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 48 47  1  6  0  0  0
 38 48  1  0  0  0  0
 28 48  1  0  0  0  0
 31 48  1  0  0  0  0
 34 49  1  1  0  0  0
 49 50  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239641

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]12CC[C@@]3(CO)[C@@H](CN1)CCC1=C4[C@H](CC1)[C@@H](C[C@]234)C(=O)OC.CC[C@@]12CC[C@@]3(CO)[C@@H](CN1)CCC1=C4[C@H](CC1)[C@@H](C[C@]234)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/2C21H31NO3/c2*1-3-20-9-8-19(12-23)14(11-22-20)6-4-13-5-7-15-16(18(24)25-2)10-21(19,20)17(13)15/h2*14-16,22-23H,3-12H2,1-2H3/t2*14-,15-,16-,19-,20+,21-/m11/s1

> <INCHI_KEY>
SFUXEMTWYLHDKL-NZDDHLGPSA-N

> <FORMULA>
C42H62N2O6

> <MOLECULAR_WEIGHT>
690.966

> <EXACT_MASS>
690.460787724

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
38.7668722818464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(methyl (1R,2R,5S,8S,14R,15R)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0^{1,5}.0^{2,8}.0^{14,17}]heptadec-11(17)-ene-15-carboxylate)

> <JCHEM_LOGP>
1.6286179770000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.068795022418534

> <JCHEM_PKA_STRONGEST_BASIC>
10.592422505619034

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
96.31149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
bis(methyl (1R,2R,5S,8S,14R,15R)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0^{1,5}.0^{2,8}.0^{14,17}]heptadec-11(17)-ene-15-carboxylate)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.079  -0.229   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.701  -0.917   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.416  -0.069   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.887  -1.736   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.903  -0.783   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.400   0.639   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.058   1.395   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.042   2.935   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.598   2.378   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.592   3.553   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.905   3.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.722   2.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.115   0.610   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.408  -0.234   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.728   0.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.283   2.122   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.844  -1.656   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.666  -2.958   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.205  -2.897   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.950  -4.321   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.772  -5.623   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.273  -1.551   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.466  -0.082   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.095   2.402   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -3.634   0.980   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       8.605  -0.229   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.982  -0.917   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.268  -0.069   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.796  -1.736   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.781  -0.783   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.284   0.639   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.626   1.395   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.641   2.935   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.086   2.378   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.091   3.553   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.589   3.337   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.406   2.061   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.799   0.610   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.091  -0.234   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.412   0.647   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.967   2.122   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.528  -1.656   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.350  -2.958   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      17.889  -2.897   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      15.633  -4.321   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.456  -5.623   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.957  -1.551   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.218  -0.082   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      10.589   2.402   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      10.050   0.980   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   23   25                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9   23                                             
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   24                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12                                                       
CONECT   17   14   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   13    3    6                                             
CONECT   24    9   25                                                       
CONECT   25   24    3                                                       
CONECT   26   27                                                            
CONECT   27   26   28                                                       
CONECT   28   27   29   48   50                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34   48                                             
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   49                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   48                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   39   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42   48                                                       
CONECT   48   47   38   28   31                                             
CONECT   49   34   50                                                       
CONECT   50   49   28                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₂N₂O₆

Average Mass

690.9660 Da

Monoisotopic Mass

690.46079 Da

IUPAC Name

bis(methyl (1R,2R,5S,8S,14R,15R)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0^{1,5}.0^{2,8}.0^{14,17}]heptadec-11(17)-ene-15-carboxylate)

Traditional Name

bis(methyl (1R,2R,5S,8S,14R,15R)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0^{1,5}.0^{2,8}.0^{14,17}]heptadec-11(17)-ene-15-carboxylate)

CAS Registry Number

Not Available

SMILES

CC[C@@]12CC[C@@]3(CO)[C@@H](CN1)CCC1=C4[C@H](CC1)[C@@H](C[C@]234)C(=O)OC.CC[C@@]12CC[C@@]3(CO)[C@@H](CN1)CCC1=C4[C@H](CC1)[C@@H](C[C@]234)C(=O)OC

InChI Identifier

InChI=1S/2C21H31NO3/c2*1-3-20-9-8-19(12-23)14(11-22-20)6-4-13-5-7-15-16(18(24)25-2)10-21(19,20)17(13)15/h2*14-16,22-23H,3-12H2,1-2H3/t2*14-,15-,16-,19-,20+,21-/m11/s1

InChI Key

SFUXEMTWYLHDKL-NZDDHLGPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Daphniphyllum calycinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Delta amino acids and derivatives

Alternative Parents

Substituents

Delta amino acid or derivatives
Monoterpenoid
Azaspirodecane
Azepane
Piperidine
Methyl ester
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Not Available

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	1.63	ChemAxon
pKa (Strongest Acidic)	15.07	ChemAxon
pKa (Strongest Basic)	10.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	96.31 m³·mol⁻¹	ChemAxon
Polarizability	38.77 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	Yes	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

21185579

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139071432

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate) (NP0239641)

MOL for NP0239641 (bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate))

3D MOL for NP0239641 (bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate))

3D SDF for NP0239641 (bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate))

3D-SDF for NP0239641 (bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate))

PDB for NP0239641 (bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate))

3D PDB for NP0239641 (bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate))

SMILES for NP0239641 (bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate))

INCHI for NP0239641 (bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate))

Structure for NP0239641 (bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate))

3D Structure for NP0239641 (bis(methyl (1r,2r,5s,8s,14r,15r)-5-ethyl-2-(hydroxymethyl)-6-azapentacyclo[9.5.1.0¹,⁵.0²,⁸.0¹⁴,¹⁷]heptadec-11(17)-ene-15-carboxylate))